/5H2O/5H2O-solo/water CONF30

Title:	/5H2O/5H2O-solo/water CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495443
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF30_orca
O	0.500775	0.207993	2.243091
H	-0.244368	0.468616	2.796248
H	0.183424	-0.594868	1.765593
H	-0.833371	-1.547924	0.092395
O	-1.475107	-0.738638	-1.302444
H	-1.653434	-1.420925	-1.956299
O	0.909984	0.385302	-1.863585
H	0.871373	1.036043	-1.118695
H	-0.623947	-0.327590	-1.588341
H	0.875134	0.916240	-2.666067
O	-0.355390	-1.965113	0.848708
H	0.468040	-2.286055	0.466444
O	0.584811	2.034384	0.254713
H	-0.342444	2.243316	0.102989
H	0.572203	1.387544	1.000996

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.986561
O1	H2	0.963922
H4	O11	0.987179
O5	H9	0.987507
O5	H6	0.961687
O7	H10	0.962854
O7	H8	0.989856
O11	H12	0.962895
O13	H15	0.987674
O13	H14	0.962535

Solvation input


CPCM Dielectric	-0.05048967Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42628266	Eh
Nuclear Repulsion	211.07797109	Eh
Electronic Energy	-592.50425375	Eh
One Electron Energy	-945.94301234	Eh
Two Electron Energy	353.43875858	Eh
Potential Energy	-760.48210699	Eh
Kinetic Energy	379.05582433	Eh
Virial Ratio	2.00625359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88025	-0.00801	-0.88826
y	0.02209	0.00015	0.02225
z	-1.21999	-0.01080	-1.23079
μ [Debye]			3.85846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42628266	Eh
Dispersion correction	-0.00430345	Eh
Final Single Point Energy	-381.39434409	Eh
CPCM Dielectric	-0.05048967	Eh
Nuclear Repulsion	211.07797109	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF30_orca
O	0.502138	0.207402	2.241090
H	-0.241576	0.468265	2.793341
H	0.184804	-0.593649	1.762996
H	-0.821734	-1.551390	0.081351
O	-1.474603	-0.740794	-1.304352
H	-1.645424	-1.426964	-1.956307
O	0.912186	0.386649	-1.865722
H	0.874495	1.026978	-1.115529
H	-0.627330	-0.324618	-1.590611
H	0.860497	0.927363	-2.659782
O	-0.360480	-1.958044	0.851308
H	0.458567	-2.302051	0.480460
O	0.587317	2.032582	0.251497
H	-0.337212	2.256994	0.106034
H	0.566035	1.389605	0.999977

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.985372
O1	H2	0.962362
H4	O11	0.985371
O5	H9	0.986417
O5	H6	0.961797
O7	H10	0.962068
O7	H8	0.987032
O11	H12	0.962656
O13	H15	0.986962
O13	H14	0.962431

Solvation input


CPCM Dielectric	-0.05064054Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42637239	Eh
Nuclear Repulsion	211.17035424	Eh
Electronic Energy	-592.59672663	Eh
One Electron Energy	-946.12122628	Eh
Two Electron Energy	353.52449965	Eh
Potential Energy	-760.50029477	Eh
Kinetic Energy	379.07392238	Eh
Virial Ratio	2.00620578

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88397	-0.01157	-0.89554
y	0.01244	-0.00254	0.00990
z	-1.20335	-0.01231	-1.21567
μ [Debye]			3.83797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42637239	Eh
Dispersion correction	-0.00430274	Eh
Final Single Point Energy	-381.39444932	Eh
CPCM Dielectric	-0.05064054	Eh
Nuclear Repulsion	211.17035424	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF30_orca
O	0.501905	0.205441	2.238142
H	-0.239518	0.469395	2.790022
H	0.181978	-0.593262	1.758798
H	-0.813830	-1.541916	0.081906
O	-1.469511	-0.750860	-1.311940
H	-1.627953	-1.444934	-1.959017
O	0.916437	0.395513	-1.869692
H	0.868939	1.028846	-1.117457
H	-0.625021	-0.331408	-1.596589
H	0.835542	0.943650	-2.656272
O	-0.370791	-1.954534	0.858227
H	0.438896	-2.326631	0.493434
O	0.595700	2.036927	0.252737
H	-0.327404	2.273696	0.118130
H	0.572316	1.388411	0.995357

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.984911
O1	H2	0.961224
H4	O11	0.984485
O5	H9	0.984951
O5	H6	0.962056
O7	H10	0.962136
O7	H8	0.984492
O11	H12	0.962872
O13	H15	0.986207
O13	H14	0.962445

Solvation input


CPCM Dielectric	-0.05102911Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42640326	Eh
Nuclear Repulsion	211.04792019	Eh
Electronic Energy	-592.47432345	Eh
One Electron Energy	-945.86223951	Eh
Two Electron Energy	353.38791607	Eh
Potential Energy	-760.51390922	Eh
Kinetic Energy	379.08750597	Eh
Virial Ratio	2.00616981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90189	-0.01724	-0.91913
y	0.00073	-0.00854	-0.00781
z	-1.18748	-0.01436	-1.20184
μ [Debye]			3.84584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42640326	Eh
Dispersion correction	-0.00429656	Eh
Final Single Point Energy	-381.39451701	Eh
CPCM Dielectric	-0.05102911	Eh
Nuclear Repulsion	211.04792019	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF30_orca
O	0.502788	0.204650	2.235661
H	-0.237747	0.470941	2.787800
H	0.181665	-0.594501	1.757121
H	-0.817002	-1.547076	0.081495
O	-1.464868	-0.763457	-1.319227
H	-1.610696	-1.463296	-1.963392
O	0.915711	0.405284	-1.877352
H	0.870738	1.031268	-1.118780
H	-0.624490	-0.335828	-1.602115
H	0.813517	0.961564	-2.656361
O	-0.380651	-1.952584	0.865526
H	0.422109	-2.345930	0.506894
O	0.605366	2.041598	0.254935
H	-0.315011	2.293492	0.127265
H	0.576260	1.392215	0.996355

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.985273
O1	H2	0.961333
H4	O11	0.984654
O5	H9	0.984443
O5	H6	0.962283
O7	H10	0.962677
O7	H8	0.984535
O11	H12	0.963204
O13	H15	0.986027
O13	H14	0.962727

Solvation input


CPCM Dielectric	-0.05114676Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42641840	Eh
Nuclear Repulsion	210.79083613	Eh
Electronic Energy	-592.21725453	Eh
One Electron Energy	-945.36191713	Eh
Two Electron Energy	353.14466259	Eh
Potential Energy	-760.51284503	Eh
Kinetic Energy	379.08642663	Eh
Virial Ratio	2.00617271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91339	-0.02038	-0.93377
y	-0.00677	-0.01283	-0.01960
z	-1.16764	-0.01635	-1.18399
μ [Debye]			3.83309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4264184	Eh
Dispersion correction	-0.00428254	Eh
Final Single Point Energy	-381.39457624	Eh
CPCM Dielectric	-0.05114676	Eh
Nuclear Repulsion	210.79083613	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF30_orca
O	0.506150	0.198368	2.225150
H	-0.227749	0.479717	2.780112
H	0.170880	-0.599729	1.750729
H	-0.833382	-1.564781	0.083948
O	-1.442914	-0.821392	-1.352945
H	-1.535237	-1.546343	-1.983007
O	0.905013	0.455488	-1.910489
H	0.866885	1.058588	-1.131843
H	-0.615308	-0.363862	-1.623716
H	0.724672	1.034471	-2.663747
O	-0.427803	-1.951816	0.895953
H	0.350680	-2.421689	0.566726
O	0.651600	2.062327	0.268960
H	-0.256526	2.375966	0.169664
H	0.600745	1.403057	1.000508

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987137
O1	H2	0.962158
H4	O11	0.986733
O5	H9	0.983658
O5	H6	0.964912
O7	H10	0.967027
O7	H8	0.985633
O11	H12	0.967061
O13	H15	0.986096
O13	H14	0.965879

Solvation input


CPCM Dielectric	-0.05176940Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42637117	Eh
Nuclear Repulsion	209.51473875	Eh
Electronic Energy	-590.94110993	Eh
One Electron Energy	-942.87167182	Eh
Two Electron Energy	351.93056190	Eh
Potential Energy	-760.47854072	Eh
Kinetic Energy	379.05216954	Eh
Virial Ratio	2.00626352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94759	-0.03076	-0.97835
y	-0.02543	-0.02769	-0.05312
z	-1.08530	-0.02192	-1.10723
μ [Debye]			3.75803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42637117	Eh
Dispersion correction	-0.00421946	Eh
Final Single Point Energy	-381.39467824	Eh
CPCM Dielectric	-0.0517694	Eh
Nuclear Repulsion	209.51473875	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF30_orca
O	0.505530	0.197256	2.223405
H	-0.226769	0.479929	2.780160
H	0.167885	-0.601652	1.751844
H	-0.840502	-1.570143	0.088368
O	-1.442648	-0.825534	-1.350592
H	-1.535111	-1.545415	-1.983947
O	0.895994	0.458397	-1.909460
H	0.866208	1.066176	-1.134023
H	-0.618605	-0.361102	-1.622295
H	0.736471	1.030678	-2.665597
O	-0.428864	-1.958827	0.895238
H	0.355061	-2.407074	0.565083
O	0.653079	2.064528	0.270895
H	-0.254648	2.368610	0.166670
H	0.604621	1.402540	1.000259

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987232
O1	H2	0.962363
H4	O11	0.985678
O5	H9	0.984158
O5	H6	0.963284
O7	H10	0.961611
O7	H8	0.985690
O11	H12	0.961492
O13	H15	0.986179
O13	H14	0.962963

Solvation input


CPCM Dielectric	-0.05138741Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42642074	Eh
Nuclear Repulsion	209.58161608	Eh
Electronic Energy	-591.00803682	Eh
One Electron Energy	-942.97418845	Eh
Two Electron Energy	351.96615164	Eh
Potential Energy	-760.49640903	Eh
Kinetic Energy	379.06998829	Eh
Virial Ratio	2.00621635

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92523	-0.02715	-0.95238
y	-0.00757	-0.02370	-0.03127
z	-1.09243	-0.02345	-1.11588
μ [Debye]			3.72978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42642074	Eh
Dispersion correction	-0.0042191	Eh
Final Single Point Energy	-381.39476924	Eh
CPCM Dielectric	-0.05138741	Eh
Nuclear Repulsion	209.58161608	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF30_orca
O	0.506630	0.193189	2.215452
H	-0.219530	0.485776	2.775619
H	0.157271	-0.605012	1.750128
H	-0.855302	-1.587006	0.090805
O	-1.426195	-0.865171	-1.369633
H	-1.484343	-1.594019	-1.997569
O	0.875315	0.495777	-1.929478
H	0.860423	1.093105	-1.144966
H	-0.612807	-0.375567	-1.631648
H	0.689379	1.074057	-2.673641
O	-0.462456	-1.964253	0.913443
H	0.313502	-2.442927	0.606931
O	0.684646	2.077351	0.281197
H	-0.214413	2.407686	0.188498
H	0.625591	1.405393	1.000982

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987777
O1	H2	0.962654
H4	O11	0.986598
O5	H9	0.984867
O5	H6	0.963797
O7	H10	0.960603
O7	H8	0.986145
O11	H12	0.961868
O13	H15	0.986461
O13	H14	0.962300

Solvation input


CPCM Dielectric	-0.05143669Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42641581	Eh
Nuclear Repulsion	208.87377183	Eh
Electronic Energy	-590.30018764	Eh
One Electron Energy	-941.58599805	Eh
Two Electron Energy	351.28581040	Eh
Potential Energy	-760.49491657	Eh
Kinetic Energy	379.06850075	Eh
Virial Ratio	2.00622029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91236	-0.02978	-0.94213
y	-0.01024	-0.02528	-0.03552
z	-1.04613	-0.02670	-1.07282
μ [Debye]			3.63026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42641581	Eh
Dispersion correction	-0.00418203	Eh
Final Single Point Energy	-381.39484851	Eh
CPCM Dielectric	-0.05143669	Eh
Nuclear Repulsion	208.87377183	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF30_orca
O	0.506794	0.189508	2.208895
H	-0.212569	0.491306	2.772570
H	0.144361	-0.605762	1.749853
H	-0.865096	-1.600893	0.090408
O	-1.404473	-0.895180	-1.384977
H	-1.438386	-1.627008	-2.008587
O	0.854815	0.529053	-1.946853
H	0.850223	1.115974	-1.155041
H	-0.597912	-0.390457	-1.637029
H	0.638885	1.111946	-2.682637
O	-0.494685	-1.969987	0.927734
H	0.278934	-2.471231	0.648405
O	0.712771	2.080370	0.287207
H	-0.177699	2.436689	0.204632
H	0.641754	1.404058	1.001631

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987184
O1	H2	0.962442
H4	O11	0.987193
O5	H9	0.984285
O5	H6	0.962087
O7	H10	0.963207
O7	H8	0.985629
O11	H12	0.963201
O13	H15	0.986328
O13	H14	0.962662

Solvation input


CPCM Dielectric	-0.05151129Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42648764	Eh
Nuclear Repulsion	208.46253004	Eh
Electronic Energy	-589.88901769	Eh
One Electron Energy	-940.78124806	Eh
Two Electron Energy	350.89223038	Eh
Potential Energy	-760.49319080	Eh
Kinetic Energy	379.06670316	Eh
Virial Ratio	2.00622525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90557	-0.02861	-0.93417
y	-0.00242	-0.02203	-0.02445
z	-0.99867	-0.02622	-1.02490
μ [Debye]			3.52540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42648764	Eh
Dispersion correction	-0.00415776	Eh
Final Single Point Energy	-381.39491648	Eh
CPCM Dielectric	-0.05151129	Eh
Nuclear Repulsion	208.46253004	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF30_orca
O	0.506139	0.191413	2.211943
H	-0.215077	0.489477	2.774133
H	0.147379	-0.603407	1.751908
H	-0.860688	-1.594923	0.089164
O	-1.406062	-0.883196	-1.379544
H	-1.444428	-1.612675	-2.004678
O	0.852992	0.519906	-1.940666
H	0.845907	1.111016	-1.153098
H	-0.598463	-0.380250	-1.631843
H	0.652218	1.098026	-2.682066
O	-0.487949	-1.968108	0.921929
H	0.289570	-2.459780	0.638710
O	0.705106	2.072352	0.282753
H	-0.187433	2.419221	0.197466
H	0.638502	1.399309	1.000073

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.985941
O1	H2	0.961796
H4	O11	0.985748
O5	H9	0.984289
O5	H6	0.961459
O7	H10	0.961357
O7	H8	0.984746
O11	H12	0.962544
O13	H15	0.985886
O13	H14	0.961362

Solvation input


CPCM Dielectric	-0.05137895Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42658045	Eh
Nuclear Repulsion	208.87953204	Eh
Electronic Energy	-590.30611248	Eh
One Electron Energy	-941.59951145	Eh
Two Electron Energy	351.29339897	Eh
Potential Energy	-760.51677768	Eh
Kinetic Energy	379.09019723	Eh
Virial Ratio	2.00616313

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89309	-0.02304	-0.91613
y	0.00107	-0.01456	-0.01349
z	-1.00970	-0.02397	-1.03367
μ [Debye]			3.51095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42658045	Eh
Dispersion correction	-0.00417417	Eh
Final Single Point Energy	-381.39492974	Eh
CPCM Dielectric	-0.05137895	Eh
Nuclear Repulsion	208.87953204	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF30_orca
O	0.506139	0.191413	2.211943
H	-0.215077	0.489477	2.774133
H	0.147379	-0.603407	1.751908
H	-0.860688	-1.594923	0.089164
O	-1.406062	-0.883196	-1.379544
H	-1.444428	-1.612675	-2.004678
O	0.852992	0.519906	-1.940666
H	0.845907	1.111016	-1.153098
H	-0.598463	-0.380250	-1.631843
H	0.652218	1.098026	-2.682066
O	-0.487949	-1.968108	0.921929
H	0.289570	-2.459780	0.638710
O	0.705106	2.072352	0.282753
H	-0.187433	2.419221	0.197466
H	0.638502	1.399309	1.000073

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.985941
O1	H2	0.961796
H4	O11	0.985748
O5	H9	0.984289
O5	H6	0.961459
O7	H10	0.961357
O7	H8	0.984746
O11	H12	0.962544
O13	H15	0.985886
O13	H14	0.961362

Solvation input


CPCM Dielectric	-0.05137998Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42651290	Eh
Nuclear Repulsion	208.87953204	Eh
Electronic Energy	-590.30604494	Eh
One Electron Energy	-941.59561252	Eh
Two Electron Energy	351.28956759	Eh
Potential Energy	-760.51234287	Eh
Kinetic Energy	379.08582997	Eh
Virial Ratio	2.00617455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89309	-0.02294	-0.91603
y	0.00107	-0.01424	-0.01318
z	-1.00970	-0.02417	-1.03387
μ [Debye]			3.51115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4265129	Eh
Dispersion correction	-0.00417417	Eh
Final Single Point Energy	-381.3948622	Eh
CPCM Dielectric	-0.05137998	Eh
Nuclear Repulsion	208.87953204	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances