/6H2O/6Agua-solo/water CONF1_orca

Title:	/6H2O/6Agua-solo/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498714
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF1_orca
O	-1.121733	-1.198458	1.114022
H	-0.171391	-1.090973	1.313644
H	-1.444777	-0.278177	0.989472
H	1.004106	2.327245	0.600548
H	-1.421051	-1.038652	-1.941040
H	0.631041	-0.641634	-1.486804
O	-1.917475	1.390477	0.589801
H	-2.087401	1.839688	1.432243
O	1.671310	-0.829442	1.390130
H	1.714693	-0.557448	0.453130
H	-1.057292	1.755276	0.281128
H	1.990065	-1.738347	1.386801
O	-0.773772	-1.629727	-1.551384
H	-0.957244	-1.577147	-0.582760
O	0.519275	2.311233	-0.232800
H	0.863862	1.518780	-0.695200
O	1.400625	-0.057540	-1.281621
H	2.032188	-0.175630	-1.996678

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	0.977012
O1	H3	0.983253
H4	O15	0.964254
H5	O13	0.959256
H6	O17	0.987687
O7	H11	0.984008
O7	H8	0.969729
O9	H12	0.963184
O9	H10	0.976643
O13	H14	0.987248
O15	H16	0.980069
O17	H18	0.961313

Solvation input


CPCM Dielectric	-0.05686277Eh
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	-457.71764737	Eh
Nuclear Repulsion	298.37677224	Eh
Electronic Energy	-756.09441961	Eh
One Electron Energy	-1224.93229070	Eh
Two Electron Energy	468.83787109	Eh
Potential Energy	-912.56535165	Eh
Kinetic Energy	454.84770429	Eh
Virial Ratio	2.00630968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28212	0.22641	1.50853
y	0.30789	0.09573	0.40361
z	-0.25122	-0.19979	-0.45101
μ [Debye]			4.13148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71764737	Eh
Dispersion correction	-0.00600965	Eh
Final Single Point Energy	-457.67583078	Eh
CPCM Dielectric	-0.05686277	Eh
Nuclear Repulsion	298.37677224	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF1_orca
O	-1.123408	-1.197323	1.116769
H	-0.174039	-1.088751	1.317650
H	-1.445931	-0.279313	0.987248
H	1.003431	2.334019	0.593722
H	-1.421685	-1.049319	-1.955536
H	0.633487	-0.641718	-1.485918
O	-1.916648	1.390128	0.592625
H	-2.084954	1.828662	1.433008
O	1.668904	-0.831590	1.387667
H	1.716690	-0.559779	0.451507
H	-1.055576	1.757257	0.290979
H	1.991173	-1.738196	1.386539
O	-0.770437	-1.627803	-1.545752
H	-0.966583	-1.561389	-0.580843
O	0.518346	2.311049	-0.237478
H	0.864495	1.516072	-0.692779
O	1.402032	-0.056246	-1.281572
H	2.035730	-0.176234	-1.995201

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	0.976444
O1	H3	0.981600
H4	O15	0.962667
H5	O13	0.962648
H6	O17	0.987520
O7	H11	0.983473
O7	H8	0.962747
O9	H12	0.962181
O9	H10	0.975992
O13	H14	0.986881
O15	H16	0.979340
O17	H18	0.961892

Solvation input


CPCM Dielectric	-0.05684378Eh
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	-457.71777648	Eh
Nuclear Repulsion	298.50963008	Eh
Electronic Energy	-756.22740656	Eh
One Electron Energy	-1225.19817828	Eh
Two Electron Energy	468.97077172	Eh
Potential Energy	-912.58327296	Eh
Kinetic Energy	454.86549648	Eh
Virial Ratio	2.00627060

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28072	0.22547	1.50619
y	0.30371	0.09352	0.39723
z	-0.26148	-0.19737	-0.45885
μ [Debye]			4.12754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71777648	Eh
Dispersion correction	-0.00600857	Eh
Final Single Point Energy	-457.67596353	Eh
CPCM Dielectric	-0.05684378	Eh
Nuclear Repulsion	298.50963008	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF1_orca
O	-1.128505	-1.194637	1.114181
H	-0.178943	-1.092072	1.317210
H	-1.446538	-0.275051	0.991894
H	1.004855	2.342299	0.587446
H	-1.425441	-1.056409	-1.958704
H	0.634363	-0.639296	-1.486035
O	-1.918463	1.390468	0.596576
H	-2.076252	1.823403	1.439397
O	1.665667	-0.834601	1.387031
H	1.714646	-0.561599	0.451535
H	-1.059005	1.755466	0.288902
H	1.990610	-1.739873	1.386144
O	-0.766868	-1.625577	-1.546037
H	-0.959183	-1.558317	-0.580419
O	0.516609	2.312080	-0.241072
H	0.863919	1.515213	-0.692091
O	1.403818	-0.054914	-1.280886
H	2.039739	-0.177052	-1.992430

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	0.976426
O1	H3	0.980682
H4	O15	0.962154
H5	O13	0.963309
H6	O17	0.987750
O7	H11	0.983135
O7	H8	0.960561
O9	H12	0.961824
O9	H10	0.975747
O13	H14	0.986877
O15	H16	0.979306
O17	H18	0.962085

Solvation input


CPCM Dielectric	-0.05679955Eh
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	-457.71778965	Eh
Nuclear Repulsion	298.53337905	Eh
Electronic Energy	-756.25116870	Eh
One Electron Energy	-1225.25169716	Eh
Two Electron Energy	469.00052846	Eh
Potential Energy	-912.59585286	Eh
Kinetic Energy	454.87806321	Eh
Virial Ratio	2.00624283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.29703	0.22258	1.51960
y	0.29222	0.09328	0.38550
z	-0.25532	-0.19595	-0.45127
μ [Debye]			4.14667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71778965	Eh
Dispersion correction	-0.00600729	Eh
Final Single Point Energy	-457.6759799	Eh
CPCM Dielectric	-0.05679955	Eh
Nuclear Repulsion	298.53337905	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF1_orca
O	-1.128252	-1.195254	1.115085
H	-0.179045	-1.088866	1.317409
H	-1.449678	-0.277047	0.989570
H	1.005076	2.343980	0.585143
H	-1.422784	-1.057497	-1.960676
H	0.635034	-0.639426	-1.485673
O	-1.917293	1.390232	0.598037
H	-2.076633	1.822065	1.441757
O	1.666236	-0.835488	1.387025
H	1.713982	-0.562494	0.451422
H	-1.057901	1.756309	0.291786
H	1.989531	-1.741399	1.385707
O	-0.765830	-1.625592	-1.544718
H	-0.962067	-1.557681	-0.579813
O	0.516418	2.313101	-0.243219
H	0.863442	1.515845	-0.693904
O	1.404268	-0.054561	-1.280565
H	2.040526	-0.176697	-1.991730

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	0.976344
O1	H3	0.980904
H4	O15	0.962249
H5	O13	0.962986
H6	O17	0.987855
O7	H11	0.983034
O7	H8	0.961110
O9	H12	0.961871
O9	H10	0.975786
O13	H14	0.986997
O15	H16	0.979367
O17	H18	0.962028

Solvation input


CPCM Dielectric	-0.05680143Eh
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	-457.71780072	Eh
Nuclear Repulsion	298.51817268	Eh
Electronic Energy	-756.23597340	Eh
One Electron Energy	-1225.22094327	Eh
Two Electron Energy	468.98496987	Eh
Potential Energy	-912.59157371	Eh
Kinetic Energy	454.87377298	Eh
Virial Ratio	2.00625234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28882	0.22146	1.51028
y	0.29317	0.09373	0.38690
z	-0.25994	-0.19585	-0.45578
μ [Debye]			4.12866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71780072	Eh
Dispersion correction	-0.00600613	Eh
Final Single Point Energy	-457.67598827	Eh
CPCM Dielectric	-0.05680143	Eh
Nuclear Repulsion	298.51817268	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF1_orca
O	-1.128252	-1.195254	1.115085
H	-0.179045	-1.088866	1.317409
H	-1.449678	-0.277047	0.989570
H	1.005076	2.343980	0.585143
H	-1.422784	-1.057497	-1.960676
H	0.635034	-0.639426	-1.485673
O	-1.917293	1.390232	0.598037
H	-2.076633	1.822065	1.441757
O	1.666236	-0.835488	1.387025
H	1.713982	-0.562494	0.451422
H	-1.057901	1.756309	0.291786
H	1.989531	-1.741399	1.385707
O	-0.765830	-1.625592	-1.544718
H	-0.962067	-1.557681	-0.579813
O	0.516418	2.313101	-0.243219
H	0.863442	1.515845	-0.693904
O	1.404268	-0.054561	-1.280565
H	2.040526	-0.176697	-1.991730

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	0.976344
O1	H3	0.980904
H4	O15	0.962249
H5	O13	0.962986
H6	O17	0.987855
O7	H11	0.983034
O7	H8	0.961110
O9	H12	0.961871
O9	H10	0.975786
O13	H14	0.986997
O15	H16	0.979367
O17	H18	0.962028

Solvation input


CPCM Dielectric	-0.05680231Eh
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	-457.71781302	Eh
Nuclear Repulsion	298.51817268	Eh
Electronic Energy	-756.23598570	Eh
One Electron Energy	-1225.22166476	Eh
Two Electron Energy	468.98567906	Eh
Potential Energy	-912.59236047	Eh
Kinetic Energy	454.87454745	Eh
Virial Ratio	2.00625066

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28882	0.22141	1.51023
y	0.29317	0.09382	0.38699
z	-0.25994	-0.19592	-0.45586
μ [Debye]			4.12866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71781302	Eh
Dispersion correction	-0.00600613	Eh
Final Single Point Energy	-457.67600057	Eh
CPCM Dielectric	-0.05680231	Eh
Nuclear Repulsion	298.51817268	Eh

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