/5H2O/5H2O-solo/water CONF5

Title:	/5H2O/5H2O-solo/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495453
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 CONF5_orca
O	-0.487897	-1.653051	1.446287
H	-0.199926	-2.027946	2.279645
H	0.309251	-1.615741	0.872503
H	-1.228495	-0.119331	1.398483
O	1.767879	-1.389956	0.004449
H	2.518461	-0.976131	0.433364
O	1.117576	0.323422	-1.953315
H	0.457979	0.944357	-1.569841
H	1.544388	-0.807698	-0.756632
H	0.692469	-0.072140	-2.715592
O	-1.682528	0.749848	1.331618
H	-2.614797	0.548511	1.235523
O	-0.716579	1.957605	-0.863593
H	-0.374993	2.802337	-0.566990
H	-1.079744	1.516375	-0.061939

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	H2	0.958102
O1	H3	0.982886
H4	O11	0.982898
O5	H9	0.983980
O5	H6	0.958432
O7	H8	0.983708
O7	H10	0.958254
O11	H12	0.958591
O13	H14	0.958241
O13	H15	0.984491

Solvation input


CPCM Dielectric	-0.04234740Eh
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	-381.42460393	Eh
Nuclear Repulsion	206.74143074	Eh
Electronic Energy	-588.16603467	Eh
One Electron Energy	-937.68580774	Eh
Two Electron Energy	349.51977306	Eh
Potential Energy	-760.55366956	Eh
Kinetic Energy	379.12906563	Eh
Virial Ratio	2.00605477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02305	-0.01383	0.00921
y	0.18050	0.00777	0.18827
z	0.51409	0.02992	0.54401
μ [Debye]			1.46343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42460393	Eh
Dispersion correction	-0.00397002	Eh
Final Single Point Energy	-381.39301658	Eh
CPCM Dielectric	-0.0423474	Eh
Nuclear Repulsion	206.74143074	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF5_orca
O	-0.490842	-1.677755	1.416746
H	-0.223226	-1.995254	2.286136
H	0.349930	-1.593882	0.905655
H	-1.239515	-0.139183	1.411377
O	1.780226	-1.416628	-0.036497
H	2.488686	-0.981139	0.451256
O	1.127405	0.343936	-1.962750
H	0.454492	0.944019	-1.564448
H	1.544833	-0.785782	-0.758268
H	0.684700	-0.080131	-2.703745
O	-1.670662	0.743677	1.342880
H	-2.606814	0.558227	1.224688
O	-0.735127	1.955224	-0.870334
H	-0.358227	2.787666	-0.570596
H	-1.082815	1.517463	-0.058132

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	H2	0.963464
O1	H3	0.987495
H4	O11	0.984897
O5	H9	0.987082
O5	H6	0.964090
O7	H8	0.985675
O7	H10	0.961714
O11	H12	0.961635
O13	H14	0.961694
O13	H15	0.985999

Solvation input


CPCM Dielectric	-0.04434213Eh
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	-381.42596935	Eh
Nuclear Repulsion	206.18629449	Eh
Electronic Energy	-587.61226385	Eh
One Electron Energy	-936.52344454	Eh
Two Electron Energy	348.91118070	Eh
Potential Energy	-760.49729531	Eh
Kinetic Energy	379.07132595	Eh
Virial Ratio	2.00621161

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00829	-0.01234	-0.02063
y	0.27892	0.00883	0.28775
z	0.70237	0.01919	0.72156
μ [Debye]			1.97521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42596935	Eh
Dispersion correction	-0.00396992	Eh
Final Single Point Energy	-381.39438646	Eh
CPCM Dielectric	-0.04434213	Eh
Nuclear Repulsion	206.18629449	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF5_orca
O	-0.489947	-1.690240	1.393040
H	-0.220339	-1.948211	2.286580
H	0.362022	-1.589053	0.902864
H	-1.235690	-0.149179	1.402532
O	1.778985	-1.433046	-0.060450
H	2.452077	-0.986439	0.473317
O	1.135630	0.366081	-1.960997
H	0.445285	0.947919	-1.562047
H	1.549093	-0.773820	-0.761467
H	0.683236	-0.094789	-2.677895
O	-1.659992	0.740337	1.360983
H	-2.594639	0.558798	1.213625
O	-0.758069	1.951764	-0.874150
H	-0.338482	2.765684	-0.569915
H	-1.086130	1.514647	-0.052054

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	H2	0.968324
O1	H3	0.988111
H4	O11	0.986406
O5	H9	0.989371
O5	H6	0.968203
O7	H8	0.987053
O7	H10	0.964886
O11	H12	0.963450
O13	H14	0.964924
O13	H15	0.987186

Solvation input


CPCM Dielectric	-0.04602173Eh
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	-381.42636109	Eh
Nuclear Repulsion	206.07752546	Eh
Electronic Energy	-587.50388655	Eh
One Electron Energy	-936.23246203	Eh
Two Electron Energy	348.72857548	Eh
Potential Energy	-760.46146365	Eh
Kinetic Energy	379.03510255	Eh
Virial Ratio	2.00630880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00268	-0.00935	-0.00667
y	0.31277	0.00694	0.31972
z	0.78133	0.01204	0.79337
μ [Debye]			2.17423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42636109	Eh
Dispersion correction	-0.00398676	Eh
Final Single Point Energy	-381.39466832	Eh
CPCM Dielectric	-0.04602173	Eh
Nuclear Repulsion	206.07752546	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF5_orca
O	-0.487130	-1.683731	1.390242
H	-0.215203	-1.935633	2.279971
H	0.357330	-1.589280	0.892191
H	-1.231798	-0.147799	1.402520
O	1.773291	-1.432399	-0.062259
H	2.443542	-0.994852	0.474221
O	1.139863	0.373649	-1.956193
H	0.443757	0.949943	-1.559184
H	1.551291	-0.771964	-0.762624
H	0.687358	-0.098382	-2.664716
O	-1.657015	0.741849	1.370025
H	-2.588825	0.558142	1.208003
O	-0.767239	1.946790	-0.875769
H	-0.336321	2.753628	-0.571276
H	-1.089870	1.510497	-0.051191

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	H2	0.963855
O1	H3	0.984931
H4	O11	0.986579
O5	H9	0.987912
O5	H6	0.963584
O7	H8	0.987064
O7	H10	0.964147
O11	H12	0.963467
O13	H14	0.964051
O13	H15	0.987102

Solvation input


CPCM Dielectric	-0.04597889Eh
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	-381.42656254	Eh
Nuclear Repulsion	206.35496738	Eh
Electronic Energy	-587.78152993	Eh
One Electron Energy	-936.73825808	Eh
Two Electron Energy	348.95672815	Eh
Potential Energy	-760.48648774	Eh
Kinetic Energy	379.05992520	Eh
Virial Ratio	2.00624344

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01475	-0.00380	0.01095
y	0.28465	0.00571	0.29036
z	0.76229	0.01301	0.77530
μ [Debye]			2.10451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42656254	Eh
Dispersion correction	-0.0039983	Eh
Final Single Point Energy	-381.39484045	Eh
CPCM Dielectric	-0.04597889	Eh
Nuclear Repulsion	206.35496738	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF5_orca
O	-0.487327	-1.682656	1.379115
H	-0.206910	-1.900233	2.274918
H	0.349639	-1.592733	0.869323
H	-1.223301	-0.149100	1.398428
O	1.770341	-1.437553	-0.069477
H	2.423209	-1.000290	0.486142
O	1.144150	0.382535	-1.948476
H	0.442708	0.953211	-1.553940
H	1.553083	-0.771308	-0.764301
H	0.694067	-0.100779	-2.647639
O	-1.649861	0.740986	1.380474
H	-2.578520	0.557553	1.209542
O	-0.777597	1.938590	-0.876338
H	-0.335754	2.737507	-0.574603
H	-1.094902	1.504737	-0.049210

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	H2	0.963554
O1	H3	0.984117
H4	O11	0.987182
O5	H9	0.986845
O5	H6	0.962366
O7	H8	0.986585
O7	H10	0.961767
O11	H12	0.961911
O13	H14	0.961529
O13	H15	0.986434

Solvation input


CPCM Dielectric	-0.04629271Eh
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	-381.42675313	Eh
Nuclear Repulsion	206.69096417	Eh
Electronic Energy	-588.11771730	Eh
One Electron Energy	-937.35224322	Eh
Two Electron Energy	349.23452592	Eh
Potential Energy	-760.51229785	Eh
Kinetic Energy	379.08554472	Eh
Virial Ratio	2.00617594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01990	0.00165	0.02155
y	0.29529	0.00469	0.29998
z	0.76416	0.01236	0.77652
μ [Debye]			2.11662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42675313	Eh
Dispersion correction	-0.00401696	Eh
Final Single Point Energy	-381.39495438	Eh
CPCM Dielectric	-0.04629271	Eh
Nuclear Repulsion	206.69096417	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF5_orca
O	-0.487342	-1.680225	1.375261
H	-0.207128	-1.891802	2.269876
H	0.348860	-1.593828	0.860191
H	-1.220441	-0.149176	1.398243
O	1.771150	-1.437700	-0.072242
H	2.417263	-1.002822	0.492936
O	1.144499	0.385882	-1.947202
H	0.439676	0.952868	-1.553024
H	1.555286	-0.766986	-0.763728
H	0.696570	-0.105685	-2.642345
O	-1.647675	0.740536	1.382206
H	-2.576590	0.558860	1.214339
O	-0.781287	1.936133	-0.876165
H	-0.333438	2.732425	-0.575836
H	-1.096380	1.501991	-0.048554

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	H2	0.961052
O1	H3	0.985898
H4	O11	0.987104
O5	H9	0.987222
O5	H6	0.962293
O7	H8	0.986724
O7	H10	0.962030
O11	H12	0.961285
O13	H14	0.961690
O13	H15	0.986257

Solvation input


CPCM Dielectric	-0.04636016Eh
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	-381.42681705	Eh
Nuclear Repulsion	206.80195861	Eh
Electronic Energy	-588.22877565	Eh
One Electron Energy	-937.56473352	Eh
Two Electron Energy	349.33595787	Eh
Potential Energy	-760.51888097	Eh
Kinetic Energy	379.09206392	Eh
Virial Ratio	2.00615880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02080	0.00435	0.02515
y	0.28849	0.00374	0.29223
z	0.77275	0.01187	0.78462
μ [Debye]			2.12914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42681705	Eh
Dispersion correction	-0.00402281	Eh
Final Single Point Energy	-381.39498383	Eh
CPCM Dielectric	-0.04636016	Eh
Nuclear Repulsion	206.80195861	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF5_orca
O	-0.489146	-1.683673	1.369083
H	-0.204565	-1.873257	2.269247
H	0.347450	-1.597327	0.850841
H	-1.218725	-0.152689	1.393905
O	1.770476	-1.436083	-0.072917
H	2.412345	-1.005189	0.497972
O	1.143917	0.387121	-1.946054
H	0.437415	0.951790	-1.551368
H	1.556219	-0.763737	-0.763210
H	0.698981	-0.108653	-2.639824
O	-1.645215	0.737954	1.384373
H	-2.575486	0.560290	1.217482
O	-0.782665	1.933817	-0.873728
H	-0.331814	2.729720	-0.576846
H	-1.096168	1.500386	-0.045003

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	H2	0.962925
O1	H3	0.987888
H4	O11	0.987537
O5	H9	0.987147
O5	H6	0.961031
O7	H8	0.986799
O7	H10	0.961809
O11	H12	0.961676
O13	H14	0.961700
O13	H15	0.986373

Solvation input


CPCM Dielectric	-0.04649333Eh
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	-381.42688884	Eh
Nuclear Repulsion	206.90451929	Eh
Electronic Energy	-588.33140813	Eh
One Electron Energy	-937.76484118	Eh
Two Electron Energy	349.43343305	Eh
Potential Energy	-760.51481248	Eh
Kinetic Energy	379.08792364	Eh
Virial Ratio	2.00616998

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02574	0.00703	0.03276
y	0.30220	0.00371	0.30591
z	0.77549	0.01033	0.78582
μ [Debye]			2.14504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42688884	Eh
Dispersion correction	-0.0040288	Eh
Final Single Point Energy	-381.3950075	Eh
CPCM Dielectric	-0.04649333	Eh
Nuclear Repulsion	206.90451929	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF5_orca
O	-0.489096	-1.687802	1.356871
H	-0.195205	-1.839129	2.264074
H	0.344915	-1.604934	0.830702
H	-1.216008	-0.159190	1.384785
O	1.769347	-1.436887	-0.078391
H	2.392860	-1.007227	0.516892
O	1.143220	0.391012	-1.944419
H	0.430640	0.948765	-1.549741
H	1.559585	-0.755369	-0.762110
H	0.703738	-0.117501	-2.632955
O	-1.639840	0.733944	1.389618
H	-2.572608	0.563852	1.224191
O	-0.786507	1.929713	-0.869459
H	-0.326628	2.723188	-0.578617
H	-1.095398	1.498034	-0.037491

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	H2	0.965551
O1	H3	0.989593
H4	O11	0.988608
O5	H9	0.987896
O5	H6	0.963192
O7	H8	0.987233
O7	H10	0.962191
O11	H12	0.962473
O13	H14	0.962123
O13	H15	0.986880

Solvation input


CPCM Dielectric	-0.04696074Eh
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	-381.42699873	Eh
Nuclear Repulsion	207.08122008	Eh
Electronic Energy	-588.50821881	Eh
One Electron Energy	-938.10296598	Eh
Two Electron Energy	349.59474717	Eh
Potential Energy	-760.50115308	Eh
Kinetic Energy	379.07415435	Eh
Virial Ratio	2.00620682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02634	0.00965	0.03599
y	0.32506	0.00321	0.32827
z	0.79182	0.00721	0.79903
μ [Debye]			2.19761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42699873	Eh
Dispersion correction	-0.00404186	Eh
Final Single Point Energy	-381.39500121	Eh
CPCM Dielectric	-0.04696074	Eh
Nuclear Repulsion	207.08122008	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF5_orca
O	-0.487852	-1.684677	1.364988
H	-0.200162	-1.863512	2.265585
H	0.347605	-1.600001	0.844506
H	-1.219005	-0.155337	1.389592
O	1.770289	-1.436466	-0.074428
H	2.403387	-1.003094	0.506521
O	1.142915	0.386418	-1.946195
H	0.435086	0.949424	-1.551445
H	1.556210	-0.761085	-0.762215
H	0.700599	-0.111968	-2.639549
O	-1.643686	0.736489	1.385063
H	-2.575580	0.562230	1.221572
O	-0.781705	1.932645	-0.871305
H	-0.330482	2.729252	-0.577257
H	-1.094601	1.500149	-0.041483

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	H2	0.962197
O1	H3	0.987957
H4	O11	0.987789
O5	H9	0.987431
O5	H6	0.962354
O7	H8	0.986826
O7	H10	0.961651
O11	H12	0.962041
O13	H14	0.961587
O13	H15	0.986692

Solvation input


CPCM Dielectric	-0.04659523Eh
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	-381.42693715	Eh
Nuclear Repulsion	206.99342339	Eh
Electronic Energy	-588.42036054	Eh
One Electron Energy	-937.93396322	Eh
Two Electron Energy	349.51360269	Eh
Potential Energy	-760.50903017	Eh
Kinetic Energy	379.08209302	Eh
Virial Ratio	2.00618558

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01925	0.00727	0.02653
y	0.31400	0.00329	0.31729
z	0.78207	0.00887	0.79094
μ [Debye]			2.16719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42693715	Eh
Dispersion correction	-0.00403335	Eh
Final Single Point Energy	-381.39502093	Eh
CPCM Dielectric	-0.04659523	Eh
Nuclear Repulsion	206.99342339	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF5_orca
O	-0.487852	-1.684677	1.364988
H	-0.200162	-1.863512	2.265585
H	0.347605	-1.600001	0.844506
H	-1.219005	-0.155337	1.389592
O	1.770289	-1.436466	-0.074428
H	2.403387	-1.003094	0.506521
O	1.142915	0.386418	-1.946195
H	0.435086	0.949424	-1.551445
H	1.556210	-0.761085	-0.762215
H	0.700599	-0.111968	-2.639549
O	-1.643686	0.736489	1.385063
H	-2.575580	0.562230	1.221572
O	-0.781705	1.932645	-0.871305
H	-0.330482	2.729252	-0.577257
H	-1.094601	1.500149	-0.041483

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	H2	0.962197
O1	H3	0.987957
H4	O11	0.987789
O5	H9	0.987431
O5	H6	0.962354
O7	H8	0.986826
O7	H10	0.961651
O11	H12	0.962041
O13	H14	0.961587
O13	H15	0.986692

Solvation input


CPCM Dielectric	-0.04659880Eh
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	-381.42699538	Eh
Nuclear Repulsion	206.99342339	Eh
Electronic Energy	-588.42041877	Eh
One Electron Energy	-937.93723505	Eh
Two Electron Energy	349.51681628	Eh
Potential Energy	-760.51273249	Eh
Kinetic Energy	379.08573711	Eh
Virial Ratio	2.00617607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01925	0.00737	0.02663
y	0.31400	0.00339	0.31739
z	0.78207	0.00901	0.79108
μ [Debye]			2.16762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42699538	Eh
Dispersion correction	-0.00403335	Eh
Final Single Point Energy	-381.39507916	Eh
CPCM Dielectric	-0.0465988	Eh
Nuclear Repulsion	206.99342339	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