/5H2O/5H2O-solo/water CONF4

Title:	/5H2O/5H2O-solo/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495451
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 CONF4_orca
O	-0.741100	0.617450	2.040095
H	-1.288194	1.393438	2.169520
H	-1.227099	0.047652	1.401072
H	-2.248685	-1.785053	0.643041
O	1.476327	0.579344	-1.594857
H	1.239311	1.422566	-1.983965
O	-0.339988	-1.400751	-1.728545
H	-0.627825	-1.403226	-2.642389
H	1.619787	0.760649	-0.638431
H	0.379455	-0.733719	-1.669562
O	-2.060462	-0.919289	0.277089
H	-1.448029	-1.076337	-0.475470
O	1.696367	1.115050	1.023602
H	2.299333	0.547582	1.505965
H	0.807580	0.956556	1.414256

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	0.958238
O1	H3	0.984487
H4	O11	0.958591
O5	H9	0.983973
O5	H6	0.958439
O7	H10	0.982858
O7	H8	0.958106
O11	H12	0.982895
O13	H15	0.983704
O13	H14	0.958260

Solvation input


CPCM Dielectric	-0.04232923Eh
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	-381.42459538	Eh
Nuclear Repulsion	206.72983107	Eh
Electronic Energy	-588.15442646	Eh
One Electron Energy	-937.66351644	Eh
Two Electron Energy	349.50908999	Eh
Potential Energy	-760.55461077	Eh
Kinetic Energy	379.13001539	Eh
Virial Ratio	2.00605222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46333	-0.03172	-0.49506
y	0.12194	-0.00647	0.11547
z	-0.25864	-0.00995	-0.26859
μ [Debye]			1.46139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42459538	Eh
Dispersion correction	-0.00396936	Eh
Final Single Point Energy	-381.39301014	Eh
CPCM Dielectric	-0.04232923	Eh
Nuclear Repulsion	206.72983107	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF4_orca
O	-0.740990	0.599514	2.050042
H	-1.269303	1.396021	2.156084
H	-1.230812	0.045352	1.397963
H	-2.243660	-1.772766	0.652107
O	1.524867	0.572893	-1.585357
H	1.218058	1.394373	-1.985848
O	-0.306113	-1.417665	-1.720261
H	-0.659003	-1.405240	-2.616639
H	1.608763	0.776077	-0.623183
H	0.356879	-0.685824	-1.696940
O	-2.063367	-0.913661	0.259293
H	-1.452830	-1.096292	-0.491526
O	1.697511	1.138280	1.038679
H	2.293265	0.537315	1.495980
H	0.803509	0.953528	1.411032

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	0.961656
O1	H3	0.986016
H4	O11	0.961702
O5	H9	0.986966
O5	H6	0.964030
O7	H10	0.987772
O7	H8	0.963421
O11	H12	0.984804
O13	H15	0.985911
O13	H14	0.961876

Solvation input


CPCM Dielectric	-0.04438967Eh
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	-381.42599314	Eh
Nuclear Repulsion	206.18222461	Eh
Electronic Energy	-587.60821775	Eh
One Electron Energy	-936.51431747	Eh
Two Electron Energy	348.90609972	Eh
Potential Energy	-760.49774267	Eh
Kinetic Energy	379.07174953	Eh
Virial Ratio	2.00621055

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66501	-0.02315	-0.68817
y	0.15301	-0.00362	0.14939
z	-0.32109	-0.00165	-0.32274
μ [Debye]			1.96895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42599314	Eh
Dispersion correction	-0.00397007	Eh
Final Single Point Energy	-381.39440632	Eh
CPCM Dielectric	-0.04438967	Eh
Nuclear Repulsion	206.18222461	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF4_orca
O	-0.742728	0.577476	2.058270
H	-1.247900	1.395316	2.136546
H	-1.233585	0.040826	1.390751
H	-2.235844	-1.758275	0.654402
O	1.544866	0.563823	-1.577169
H	1.189708	1.365339	-1.985954
O	-0.282661	-1.428041	-1.712319
H	-0.678358	-1.377548	-2.593618
H	1.603771	0.786585	-0.615288
H	0.359155	-0.676923	-1.691625
O	-2.072231	-0.905010	0.237616
H	-1.441367	-1.100881	-0.495008
O	1.689813	1.160036	1.047277
H	2.285433	0.530254	1.471210
H	0.798699	0.948897	1.416340

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	0.964463
O1	H3	0.987175
H4	O11	0.963608
O5	H9	0.989094
O5	H6	0.967301
O7	H10	0.988197
O7	H8	0.967375
O11	H12	0.986455
O13	H15	0.987356
O13	H14	0.964939

Solvation input


CPCM Dielectric	-0.04594886Eh
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	-381.42637729	Eh
Nuclear Repulsion	206.08716461	Eh
Electronic Energy	-587.51354189	Eh
One Electron Energy	-936.25040793	Eh
Two Electron Energy	348.73686604	Eh
Potential Energy	-760.46591653	Eh
Kinetic Energy	379.03953924	Eh
Virial Ratio	2.00629707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72782	-0.01696	-0.74478
y	0.18064	-0.00236	0.17828
z	-0.34926	0.00029	-0.34897
μ [Debye]			2.13914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42637729	Eh
Dispersion correction	-0.00398707	Eh
Final Single Point Energy	-381.39469136	Eh
CPCM Dielectric	-0.04594886	Eh
Nuclear Repulsion	206.08716461	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF4_orca
O	-0.740977	0.564526	2.060681
H	-1.236565	1.388334	2.129262
H	-1.232003	0.034850	1.387776
H	-2.232344	-1.748446	0.653288
O	1.541804	0.560076	-1.572290
H	1.182281	1.353359	-1.984626
O	-0.279835	-1.426772	-1.707716
H	-0.679843	-1.365201	-2.582738
H	1.603502	0.789215	-0.613592
H	0.366870	-0.684403	-1.681564
O	-2.078440	-0.898224	0.226851
H	-1.438893	-1.097669	-0.497743
O	1.684199	1.169458	1.047423
H	2.281061	0.533923	1.458667
H	0.795947	0.948833	1.417762

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	0.963831
O1	H3	0.987150
H4	O11	0.963542
O5	H9	0.987630
O5	H6	0.963626
O7	H10	0.984897
O7	H8	0.964086
O11	H12	0.986831
O13	H15	0.987329
O13	H14	0.963987

Solvation input


CPCM Dielectric	-0.04600535Eh
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	-381.42657149	Eh
Nuclear Repulsion	206.36285581	Eh
Electronic Energy	-587.78942730	Eh
One Electron Energy	-936.75005947	Eh
Two Electron Energy	348.96063218	Eh
Potential Energy	-760.48844547	Eh
Kinetic Energy	379.06187398	Eh
Virial Ratio	2.00623829

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70209	-0.01496	-0.71705
y	0.17868	0.00046	0.17914
z	-0.35243	-0.00331	-0.35574
μ [Debye]			2.08490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42657149	Eh
Dispersion correction	-0.00400018	Eh
Final Single Point Energy	-381.39484758	Eh
CPCM Dielectric	-0.04600535	Eh
Nuclear Repulsion	206.36285581	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF4_orca
O	-0.737280	0.549930	2.061384
H	-1.223071	1.377108	2.125239
H	-1.228989	0.027435	1.384369
H	-2.235674	-1.733367	0.642489
O	1.542856	0.557226	-1.568773
H	1.160312	1.337951	-1.982309
O	-0.270512	-1.432981	-1.700084
H	-0.689685	-1.347060	-2.563404
H	1.602841	0.790627	-0.612110
H	0.381797	-0.696253	-1.666527
O	-2.080742	-0.887471	0.212317
H	-1.430736	-1.090668	-0.502459
O	1.677342	1.178396	1.046845
H	2.276093	0.540668	1.446072
H	0.792208	0.950318	1.418394

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	0.961402
O1	H3	0.986473
H4	O11	0.961557
O5	H9	0.986549
O5	H6	0.962748
O7	H10	0.984582
O7	H8	0.963540
O11	H12	0.987270
O13	H15	0.986676
O13	H14	0.961552

Solvation input


CPCM Dielectric	-0.04626258Eh
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	-381.42674266	Eh
Nuclear Repulsion	206.69441793	Eh
Electronic Energy	-588.12116059	Eh
One Electron Energy	-937.35701528	Eh
Two Electron Energy	349.23585469	Eh
Potential Energy	-760.51193330	Eh
Kinetic Energy	379.08519064	Eh
Virial Ratio	2.00617685

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71436	-0.01253	-0.72689
y	0.18858	0.00273	0.19130
z	-0.34429	-0.00595	-0.35024
μ [Debye]			2.10776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42674266	Eh
Dispersion correction	-0.00401841	Eh
Final Single Point Energy	-381.39495217	Eh
CPCM Dielectric	-0.04626258	Eh
Nuclear Repulsion	206.69441793	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF4_orca
O	-0.736274	0.540562	2.063167
H	-1.213117	1.373529	2.123259
H	-1.227667	0.024372	1.381122
H	-2.241858	-1.722739	0.635087
O	1.542006	0.557774	-1.565397
H	1.142807	1.327551	-1.983601
O	-0.264373	-1.437199	-1.695316
H	-0.692716	-1.340944	-2.550768
H	1.598691	0.797273	-0.609610
H	0.393258	-0.703508	-1.658773
O	-2.080210	-0.879597	0.202536
H	-1.424701	-1.087006	-0.506262
O	1.673543	1.184197	1.049620
H	2.276872	0.541579	1.435461
H	0.790495	0.946023	1.420917

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	0.961678
O1	H3	0.986461
H4	O11	0.961311
O5	H9	0.986966
O5	H6	0.962710
O7	H10	0.985960
O7	H8	0.961530
O11	H12	0.987474
O13	H15	0.987098
O13	H14	0.962204

Solvation input


CPCM Dielectric	-0.04648458Eh
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	-381.42684438	Eh
Nuclear Repulsion	206.85197751	Eh
Electronic Energy	-588.27882189	Eh
One Electron Energy	-937.65235279	Eh
Two Electron Energy	349.37353089	Eh
Potential Energy	-760.51618264	Eh
Kinetic Energy	379.08933826	Eh
Virial Ratio	2.00616611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72192	-0.01050	-0.73242
y	0.18700	0.00407	0.19107
z	-0.35158	-0.00860	-0.36018
μ [Debye]			2.13069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42684438	Eh
Dispersion correction	-0.00402869	Eh
Final Single Point Energy	-381.39499533	Eh
CPCM Dielectric	-0.04648458	Eh
Nuclear Repulsion	206.85197751	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF4_orca
O	-0.735327	0.531072	2.064157
H	-1.202267	1.369548	2.124998
H	-1.226664	0.023037	1.375625
H	-2.254105	-1.707329	0.623460
O	1.537705	0.558282	-1.561506
H	1.117203	1.313354	-1.984164
O	-0.249965	-1.449606	-1.690800
H	-0.704768	-1.323891	-2.532186
H	1.592011	0.803685	-0.606870
H	0.410673	-0.715752	-1.650233
O	-2.074694	-0.868702	0.187965
H	-1.409935	-1.086457	-0.510334
O	1.668955	1.188109	1.051710
H	2.279419	0.546210	1.426217
H	0.788508	0.940334	1.423401

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	0.961653
O1	H3	0.986706
H4	O11	0.961842
O5	H9	0.987169
O5	H6	0.962079
O7	H10	0.988246
O7	H8	0.964666
O11	H12	0.988404
O13	H15	0.987286
O13	H14	0.961746

Solvation input


CPCM Dielectric	-0.04685453Eh
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	-381.42696331	Eh
Nuclear Repulsion	207.06648028	Eh
Electronic Energy	-588.49344359	Eh
One Electron Energy	-938.06421850	Eh
Two Electron Energy	349.57077491	Eh
Potential Energy	-760.51134650	Eh
Kinetic Energy	379.08438319	Eh
Virial Ratio	2.00617957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75185	-0.00734	-0.75919
y	0.20345	0.00596	0.20942
z	-0.34388	-0.00908	-0.35296
μ [Debye]			2.19362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42696331	Eh
Dispersion correction	-0.00404267	Eh
Final Single Point Energy	-381.39501533	Eh
CPCM Dielectric	-0.04685453	Eh
Nuclear Repulsion	207.06648028	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF4_orca
O	-0.734847	0.535955	2.063287
H	-1.206635	1.370491	2.130848
H	-1.226089	0.025447	1.376646
H	-2.258178	-1.708981	0.622142
O	1.536561	0.559410	-1.563727
H	1.115950	1.316552	-1.982926
O	-0.252127	-1.446987	-1.692584
H	-0.697081	-1.332220	-2.536749
H	1.591076	0.800706	-0.608071
H	0.407968	-0.712600	-1.654034
O	-2.071796	-0.869126	0.191916
H	-1.410802	-1.087025	-0.509023
O	1.671258	1.183280	1.050125
H	2.281439	0.546107	1.431386
H	0.790053	0.940902	1.422200

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	0.961040
O1	H3	0.986617
H4	O11	0.961867
O5	H9	0.987155
O5	H6	0.962240
O7	H10	0.988198
O7	H8	0.961130
O11	H12	0.987780
O13	H15	0.986767
O13	H14	0.961078

Solvation input


CPCM Dielectric	-0.04660559Eh
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	-381.42694509	Eh
Nuclear Repulsion	207.09242813	Eh
Electronic Energy	-588.51937322	Eh
One Electron Energy	-938.12502271	Eh
Two Electron Energy	349.60564949	Eh
Potential Energy	-760.52040542	Eh
Kinetic Energy	379.09346033	Eh
Virial Ratio	2.00615543

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75778	-0.00792	-0.76570
y	0.19503	0.00550	0.20054
z	-0.33762	-0.00862	-0.34624
μ [Debye]			2.19596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42694509	Eh
Dispersion correction	-0.00403978	Eh
Final Single Point Energy	-381.39502824	Eh
CPCM Dielectric	-0.04660559	Eh
Nuclear Repulsion	207.09242813	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF4_orca
O	-0.735226	0.533770	2.064980
H	-1.203782	1.370870	2.131874
H	-1.225956	0.026439	1.375189
H	-2.263095	-1.703282	0.617122
O	1.535171	0.559098	-1.562431
H	1.102807	1.310358	-1.982350
O	-0.246243	-1.450927	-1.692332
H	-0.697509	-1.327196	-2.532000
H	1.587697	0.802769	-0.606998
H	0.412869	-0.715920	-1.652351
O	-2.068675	-0.864680	0.187614
H	-1.403985	-1.087289	-0.508722
O	1.670122	1.184663	1.051223
H	2.282627	0.545104	1.426978
H	0.789926	0.938151	1.423638

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	0.961642
O1	H3	0.986921
H4	O11	0.962044
O5	H9	0.987414
O5	H6	0.963152
O7	H10	0.988060
O7	H8	0.961245
O11	H12	0.988054
O13	H15	0.987019
O13	H14	0.961972

Solvation input


CPCM Dielectric	-0.04683185Eh
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	-381.42698633	Eh
Nuclear Repulsion	207.14275657	Eh
Electronic Energy	-588.56974290	Eh
One Electron Energy	-938.21376547	Eh
Two Electron Energy	349.64402257	Eh
Potential Energy	-760.51020047	Eh
Kinetic Energy	379.08321414	Eh
Virial Ratio	2.00618274

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77301	-0.00794	-0.78096
y	0.19657	0.00564	0.20220
z	-0.33771	-0.00901	-0.34672
μ [Debye]			2.23186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42698633	Eh
Dispersion correction	-0.00404454	Eh
Final Single Point Energy	-381.39503549	Eh
CPCM Dielectric	-0.04683185	Eh
Nuclear Repulsion	207.14275657	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF4_orca
O	-0.735226	0.533770	2.064980
H	-1.203782	1.370870	2.131874
H	-1.225956	0.026439	1.375189
H	-2.263095	-1.703282	0.617122
O	1.535171	0.559098	-1.562431
H	1.102807	1.310358	-1.982350
O	-0.246243	-1.450927	-1.692332
H	-0.697509	-1.327196	-2.532000
H	1.587697	0.802769	-0.606998
H	0.412869	-0.715920	-1.652351
O	-2.068675	-0.864680	0.187614
H	-1.403985	-1.087289	-0.508722
O	1.670122	1.184663	1.051223
H	2.282627	0.545104	1.426978
H	0.789926	0.938151	1.423638

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	0.961642
O1	H3	0.986921
H4	O11	0.962044
O5	H9	0.987414
O5	H6	0.963152
O7	H10	0.988060
O7	H8	0.961245
O11	H12	0.988054
O13	H15	0.987019
O13	H14	0.961972

Solvation input


CPCM Dielectric	-0.04683298Eh
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	-381.42703311	Eh
Nuclear Repulsion	207.14275657	Eh
Electronic Energy	-588.56978968	Eh
One Electron Energy	-938.21644191	Eh
Two Electron Energy	349.64665223	Eh
Potential Energy	-760.51330435	Eh
Kinetic Energy	379.08627124	Eh
Virial Ratio	2.00617475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77301	-0.00784	-0.78085
y	0.19657	0.00562	0.20219
z	-0.33771	-0.00899	-0.34670
μ [Debye]			2.23159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42703311	Eh
Dispersion correction	-0.00404454	Eh
Final Single Point Energy	-381.39508227	Eh
CPCM Dielectric	-0.04683298	Eh
Nuclear Repulsion	207.14275657	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