/6H2O/6Agua-solo/water CONF30_orca

Title:	/6H2O/6Agua-solo/water CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498756
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/water CONF30_orca
O	-0.762533	-2.104517	0.709040
H	-1.325247	-2.687960	0.191463
H	-1.217550	-1.239251	0.680609
H	1.051117	1.239454	1.289992
H	-1.032192	0.902834	1.013796
H	0.422868	-0.555061	-1.656730
O	-0.922992	0.590661	-2.162031
H	-1.296923	0.625543	-1.259067
O	2.312761	0.787509	0.213474
H	2.354896	1.525366	-0.401551
H	-1.523989	0.016217	-2.646309
H	1.894450	0.058467	-0.304144
O	-1.736687	0.465298	0.470866
H	-2.577574	0.772165	0.822377
O	0.293997	1.464979	1.881724
H	0.358682	0.832094	2.604072
O	1.053045	-1.147205	-1.200484
H	0.501071	-1.573479	-0.515179

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	0.978026
O1	H2	0.961737
H4	O15	0.987035
H5	O13	0.991223
H6	O17	0.977711
O7	H8	0.977949
O7	H11	0.962137
O9	H10	0.961491
O9	H12	0.987124
O13	H14	0.961675
O15	H16	0.962556
O17	H18	0.977767

Solvation input


CPCM Dielectric	-0.05798028Eh
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	-457.71829766	Eh
Nuclear Repulsion	297.74914178	Eh
Electronic Energy	-755.46743944	Eh
One Electron Energy	-1223.77840501	Eh
Two Electron Energy	468.31096558	Eh
Potential Energy	-912.59702684	Eh
Kinetic Energy	454.87872918	Eh
Virial Ratio	2.00624247

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38519	-0.21319	-2.59838
y	-0.16403	0.11770	-0.04633
z	-0.00487	0.13188	0.12701
μ [Debye]			6.61349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71829766	Eh
Dispersion correction	-0.00594228	Eh
Final Single Point Energy	-457.67634422	Eh
CPCM Dielectric	-0.05798028	Eh
Nuclear Repulsion	297.74914178	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF30_orca
O	-0.763755	-2.112089	0.709473
H	-1.328807	-2.686270	0.183714
H	-1.214351	-1.243822	0.691653
H	1.054178	1.233497	1.293977
H	-1.031791	0.899152	1.015134
H	0.419060	-0.553469	-1.657779
O	-0.925556	0.594081	-2.164152
H	-1.298191	0.628690	-1.260450
O	2.312789	0.785916	0.215310
H	2.365392	1.523939	-0.400426
H	-1.521525	0.011909	-2.644911
H	1.891748	0.060808	-0.305784
O	-1.735344	0.463083	0.469705
H	-2.577867	0.767251	0.821579
O	0.294311	1.470554	1.878180
H	0.355799	0.851435	2.612962
O	1.052275	-1.143164	-1.202456
H	0.498835	-1.578386	-0.523814

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	0.978387
O1	H2	0.961972
H4	O15	0.987364
H5	O13	0.991280
H6	O17	0.977763
O7	H8	0.978127
O7	H11	0.961890
O9	H10	0.962588
O9	H12	0.987216
O13	H14	0.962382
O15	H16	0.962805
O17	H18	0.977890

Solvation input


CPCM Dielectric	-0.05805382Eh
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	-457.71822855	Eh
Nuclear Repulsion	297.57911784	Eh
Electronic Energy	-755.29734639	Eh
One Electron Energy	-1223.45216291	Eh
Two Electron Energy	468.15481652	Eh
Potential Energy	-912.59175812	Eh
Kinetic Energy	454.87352957	Eh
Virial Ratio	2.00625382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37802	-0.21001	-2.58803
y	-0.16816	0.11645	-0.05171
z	0.01143	0.12964	0.14107
μ [Debye]			6.58934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71822855	Eh
Dispersion correction	-0.00593415	Eh
Final Single Point Energy	-457.67633329	Eh
CPCM Dielectric	-0.05805382	Eh
Nuclear Repulsion	297.57911784	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF30_orca
O	-0.767455	-2.122538	0.708810
H	-1.331396	-2.689463	0.173784
H	-1.213208	-1.252115	0.692380
H	1.052874	1.239849	1.291940
H	-1.029599	0.899432	1.012799
H	0.416296	-0.547298	-1.657926
O	-0.930537	0.596762	-2.165175
H	-1.301788	0.630140	-1.260717
O	2.312181	0.779257	0.221384
H	2.380395	1.517023	-0.394077
H	-1.521046	0.006363	-2.642654
H	1.888865	0.059085	-0.305360
O	-1.733265	0.458831	0.471341
H	-2.576282	0.760799	0.824399
O	0.292764	1.479379	1.875575
H	0.360162	0.872740	2.620373
O	1.049968	-1.140423	-1.207513
H	0.498265	-1.574759	-0.527366

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	0.978060
O1	H2	0.962126
H4	O15	0.987812
H5	O13	0.991187
H6	O17	0.977860
O7	H8	0.978256
O7	H11	0.961903
O9	H10	0.963195
O9	H12	0.987574
O13	H14	0.962555
O15	H16	0.962952
O17	H18	0.977560

Solvation input


CPCM Dielectric	-0.05806690Eh
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	-457.71819083	Eh
Nuclear Repulsion	297.37153982	Eh
Electronic Energy	-755.08973064	Eh
One Electron Energy	-1223.03429208	Eh
Two Electron Energy	467.94456144	Eh
Potential Energy	-912.58739227	Eh
Kinetic Energy	454.86920145	Eh
Virial Ratio	2.00626332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35040	-0.20556	-2.55596
y	-0.15044	0.11610	-0.03434
z	0.01559	0.12699	0.14258
μ [Debye]			6.50742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71819083	Eh
Dispersion correction	-0.00592658	Eh
Final Single Point Energy	-457.67636164	Eh
CPCM Dielectric	-0.0580669	Eh
Nuclear Repulsion	297.37153982	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF30_orca
O	-0.773956	-2.139630	0.701326
H	-1.336555	-2.695984	0.153911
H	-1.214555	-1.267442	0.688820
H	1.052795	1.252944	1.287503
H	-1.027408	0.894593	1.018526
H	0.409989	-0.537428	-1.661775
O	-0.940743	0.599034	-2.164451
H	-1.309469	0.629816	-1.258874
O	2.314912	0.766775	0.235438
H	2.407667	1.501345	-0.380356
H	-1.524204	-0.002208	-2.637492
H	1.887214	0.052976	-0.297030
O	-1.728406	0.451201	0.476220
H	-2.572742	0.747724	0.829630
O	0.291806	1.502803	1.866134
H	0.365522	0.921649	2.631070
O	1.046842	-1.131261	-1.216356
H	0.498471	-1.573947	-0.540072

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	0.977239
O1	H2	0.962139
H4	O15	0.988103
H5	O13	0.991005
H6	O17	0.978068
O7	H8	0.978252
O7	H11	0.962126
O9	H10	0.963015
O9	H12	0.987905
O13	H14	0.962147
O15	H16	0.963484
O17	H18	0.976751

Solvation input


CPCM Dielectric	-0.05807846Eh
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	-457.71813554	Eh
Nuclear Repulsion	297.06059197	Eh
Electronic Energy	-754.77872750	Eh
One Electron Energy	-1222.42017730	Eh
Two Electron Energy	467.64144980	Eh
Potential Energy	-912.58706518	Eh
Kinetic Energy	454.86892964	Eh
Virial Ratio	2.00626380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31745	-0.19885	-2.51630
y	-0.14467	0.11660	-0.02807
z	0.03100	0.12208	0.15308
μ [Debye]			6.40815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71813554	Eh
Dispersion correction	-0.00591082	Eh
Final Single Point Energy	-457.67639762	Eh
CPCM Dielectric	-0.05807846	Eh
Nuclear Repulsion	297.06059197	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF30_orca
O	-0.775718	-2.145617	0.694562
H	-1.340280	-2.697926	0.145380
H	-1.214578	-1.272381	0.687503
H	1.053647	1.257634	1.287295
H	-1.025261	0.896911	1.015730
H	0.409622	-0.533356	-1.662566
O	-0.945137	0.596478	-2.162020
H	-1.312525	0.626392	-1.255887
O	2.316738	0.761740	0.241379
H	2.418340	1.496147	-0.372453
H	-1.529479	-0.003685	-2.634898
H	1.888752	0.051242	-0.295059
O	-1.727142	0.446590	0.480032
H	-2.570739	0.743707	0.834239
O	0.291456	1.513215	1.861702
H	0.363657	0.939476	2.631440
O	1.046673	-1.128541	-1.219007
H	0.499144	-1.575122	-0.545109

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	0.977338
O1	H2	0.961965
H4	O15	0.988028
H5	O13	0.991160
H6	O17	0.978174
O7	H8	0.978236
O7	H11	0.961907
O9	H10	0.962531
O9	H12	0.987798
O13	H14	0.961976
O15	H16	0.962749
O17	H18	0.976402

Solvation input


CPCM Dielectric	-0.05800230Eh
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	-457.71814551	Eh
Nuclear Repulsion	296.99662626	Eh
Electronic Energy	-754.71477177	Eh
One Electron Energy	-1222.29458571	Eh
Two Electron Energy	467.57981394	Eh
Potential Energy	-912.58996099	Eh
Kinetic Energy	454.87181548	Eh
Virial Ratio	2.00625743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30850	-0.19902	-2.50752
y	-0.13209	0.11787	-0.01421
z	0.03522	0.12159	0.15682
μ [Debye]			6.38616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71814551	Eh
Dispersion correction	-0.00590622	Eh
Final Single Point Energy	-457.67641507	Eh
CPCM Dielectric	-0.0580023	Eh
Nuclear Repulsion	296.99662626	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF30_orca
O	-0.775718	-2.145617	0.694562
H	-1.340280	-2.697926	0.145380
H	-1.214578	-1.272381	0.687503
H	1.053647	1.257634	1.287295
H	-1.025261	0.896911	1.015730
H	0.409622	-0.533356	-1.662566
O	-0.945137	0.596478	-2.162020
H	-1.312525	0.626392	-1.255887
O	2.316738	0.761740	0.241379
H	2.418340	1.496147	-0.372453
H	-1.529479	-0.003685	-2.634898
H	1.888752	0.051242	-0.295059
O	-1.727142	0.446590	0.480032
H	-2.570739	0.743707	0.834239
O	0.291456	1.513215	1.861702
H	0.363657	0.939476	2.631440
O	1.046673	-1.128541	-1.219007
H	0.499144	-1.575122	-0.545109

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	0.977338
O1	H2	0.961965
H4	O15	0.988028
H5	O13	0.991160
H6	O17	0.978174
O7	H8	0.978236
O7	H11	0.961907
O9	H10	0.962531
O9	H12	0.987798
O13	H14	0.961976
O15	H16	0.962749
O17	H18	0.976402

Solvation input


CPCM Dielectric	-0.05800365Eh
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	-457.71813664	Eh
Nuclear Repulsion	296.99662626	Eh
Electronic Energy	-754.71476290	Eh
One Electron Energy	-1222.29413659	Eh
Two Electron Energy	467.57937370	Eh
Potential Energy	-912.58932640	Eh
Kinetic Energy	454.87118976	Eh
Virial Ratio	2.00625880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30850	-0.19907	-2.50757
y	-0.13209	0.11787	-0.01421
z	0.03522	0.12168	0.15690
μ [Debye]			6.38631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71813664	Eh
Dispersion correction	-0.00590622	Eh
Final Single Point Energy	-457.6764062	Eh
CPCM Dielectric	-0.05800365	Eh
Nuclear Repulsion	296.99662626	Eh

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