/5H2O/5H2O-solo/water CONF21_orca

Title:	/5H2O/5H2O-solo/water CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495427
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 )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF21_orca
O	-0.048746	0.422831	2.198713
H	0.708733	0.489362	2.788608
H	0.034819	-0.469331	1.783135
H	-0.332381	-1.763537	0.156547
O	-1.173132	-1.245787	-1.245510
H	-1.883920	-0.714638	-0.870561
O	0.619065	0.583679	-2.076060
H	0.178529	1.116812	-2.770940
H	-0.529680	-0.578203	-1.588801
H	0.600446	1.157662	-1.270060
O	0.199878	-1.968068	0.968138
H	1.115924	-1.923444	0.661376
O	0.523322	2.095844	0.156491
H	0.306861	1.488621	0.904037
H	-0.278697	2.611517	0.024194

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	0.987746
O1	H2	0.962381
H4	O11	0.991873
O5	H9	0.988710
O5	H6	0.963289
O7	H8	0.980388
O7	H10	0.989666
O11	H12	0.967075
O13	H14	0.987117
O13	H15	0.962630

Solvation input


CPCM Dielectric	-0.05368851Eh
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	-381.42659783	Eh
Nuclear Repulsion	210.32418074	Eh
Electronic Energy	-591.75077857	Eh
One Electron Energy	-944.26132135	Eh
Two Electron Energy	352.51054278	Eh
Potential Energy	-760.44694504	Eh
Kinetic Energy	379.02034721	Eh
Virial Ratio	2.00634861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26647	0.00066	-0.26581
y	1.36326	0.02298	1.38624
z	-0.15483	-0.00108	-0.15591
μ [Debye]			3.60956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42659783	Eh
Dispersion correction	-0.00429861	Eh
Final Single Point Energy	-381.39450396	Eh
CPCM Dielectric	-0.05368851	Eh
Nuclear Repulsion	210.32418074	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF21_orca
O	-0.048529	0.424779	2.196144
H	0.706950	0.493635	2.788066
H	0.038866	-0.467652	1.784311
H	-0.316271	-1.765366	0.142671
O	-1.177588	-1.247999	-1.244886
H	-1.885704	-0.711785	-0.873931
O	0.611199	0.585332	-2.077080
H	0.173947	1.117930	-2.751978
H	-0.533698	-0.587909	-1.599825
H	0.610353	1.155867	-1.270342
O	0.194851	-1.965601	0.964458
H	1.114183	-1.937344	0.677398
O	0.521153	2.098442	0.152585
H	0.310754	1.493642	0.903619
H	-0.279443	2.617347	0.028097

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	0.986751
O1	H2	0.962217
H4	O11	0.988268
O5	H9	0.988076
O5	H6	0.962581
O7	H8	0.964540
O7	H10	0.988098
O11	H12	0.963521
O13	H14	0.986966
O13	H15	0.962140

Solvation input


CPCM Dielectric	-0.05307963Eh
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	-381.42690841	Eh
Nuclear Repulsion	210.44758908	Eh
Electronic Energy	-591.87449749	Eh
One Electron Energy	-944.50012733	Eh
Two Electron Energy	352.62562984	Eh
Potential Energy	-760.49940655	Eh
Kinetic Energy	379.07249814	Eh
Virial Ratio	2.00621098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21827	-0.00225	-0.22053
y	1.34714	0.02539	1.37253
z	-0.12848	-0.00194	-0.13042
μ [Debye]			3.54895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42690841	Eh
Dispersion correction	-0.00429366	Eh
Final Single Point Energy	-381.39491415	Eh
CPCM Dielectric	-0.05307963	Eh
Nuclear Repulsion	210.44758908	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF21_orca
O	-0.046336	0.427227	2.195869
H	0.710145	0.493380	2.786714
H	0.036929	-0.465454	1.784335
H	-0.318693	-1.760953	0.148395
O	-1.173363	-1.252462	-1.250118
H	-1.886564	-0.722115	-0.880800
O	0.611672	0.589548	-2.075478
H	0.171120	1.115680	-2.748175
H	-0.534879	-0.587765	-1.603848
H	0.603673	1.159499	-1.269767
O	0.194085	-1.967140	0.966143
H	1.112520	-1.946595	0.679385
O	0.524160	2.102497	0.154120
H	0.311435	1.493897	0.900962
H	-0.274882	2.624076	0.031570

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	0.986495
O1	H2	0.962153
H4	O11	0.986999
O5	H9	0.987223
O5	H6	0.962455
O7	H8	0.960949
O7	H10	0.986954
O11	H12	0.962380
O13	H14	0.986620
O13	H15	0.962045

Solvation input


CPCM Dielectric	-0.05315762Eh
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	-381.42688139	Eh
Nuclear Repulsion	210.36867415	Eh
Electronic Energy	-591.79555555	Eh
One Electron Energy	-944.33010028	Eh
Two Electron Energy	352.53454473	Eh
Potential Energy	-760.51225723	Eh
Kinetic Energy	379.08537584	Eh
Virial Ratio	2.00617672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24108	-0.00204	-0.24311
y	1.33536	0.02488	1.36024
z	-0.12677	-0.00052	-0.12729
μ [Debye]			3.52712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42688139	Eh
Dispersion correction	-0.00428853	Eh
Final Single Point Energy	-381.39494263	Eh
CPCM Dielectric	-0.05315762	Eh
Nuclear Repulsion	210.36867415	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF21_orca
O	-0.045529	0.428881	2.194644
H	0.710275	0.495432	2.786351
H	0.038846	-0.463579	1.783498
H	-0.316807	-1.764847	0.145983
O	-1.174088	-1.256532	-1.254505
H	-1.886743	-0.725608	-0.885145
O	0.608547	0.591644	-2.075748
H	0.165404	1.120554	-2.744675
H	-0.534324	-0.592899	-1.606880
H	0.605676	1.158610	-1.268071
O	0.190970	-1.968323	0.967095
H	1.111488	-1.954529	0.686575
O	0.525614	2.106212	0.154087
H	0.314785	1.499717	0.903040
H	-0.273093	2.628590	0.033059

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	0.986228
O1	H2	0.962178
H4	O11	0.986643
O5	H9	0.986851
O5	H6	0.962385
O7	H8	0.961033
O7	H10	0.986813
O11	H12	0.962411
O13	H14	0.986517
O13	H15	0.962008

Solvation input


CPCM Dielectric	-0.05304543Eh
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	-381.42684822	Eh
Nuclear Repulsion	210.24107696	Eh
Electronic Energy	-591.66792518	Eh
One Electron Energy	-944.07866707	Eh
Two Electron Energy	352.41074189	Eh
Potential Energy	-760.51009112	Eh
Kinetic Energy	379.08324290	Eh
Virial Ratio	2.00618230

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22933	-0.00163	-0.23096
y	1.32985	0.02445	1.35429
z	-0.11437	0.00044	-0.11394
μ [Debye]			3.50403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42684822	Eh
Dispersion correction	-0.00428165	Eh
Final Single Point Energy	-381.39494787	Eh
CPCM Dielectric	-0.05304543	Eh
Nuclear Repulsion	210.24107696	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF21_orca
O	-0.045529	0.428881	2.194644
H	0.710275	0.495432	2.786351
H	0.038846	-0.463579	1.783498
H	-0.316807	-1.764847	0.145983
O	-1.174088	-1.256532	-1.254505
H	-1.886743	-0.725608	-0.885145
O	0.608547	0.591644	-2.075748
H	0.165404	1.120554	-2.744675
H	-0.534324	-0.592899	-1.606880
H	0.605676	1.158610	-1.268071
O	0.190970	-1.968323	0.967095
H	1.111488	-1.954529	0.686575
O	0.525614	2.106212	0.154087
H	0.314785	1.499717	0.903040
H	-0.273093	2.628590	0.033059

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	0.986228
O1	H2	0.962178
H4	O11	0.986643
O5	H9	0.986851
O5	H6	0.962385
O7	H8	0.961033
O7	H10	0.986813
O11	H12	0.962411
O13	H14	0.986517
O13	H15	0.962008

Solvation input


CPCM Dielectric	-0.05307219Eh
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	-381.42686539	Eh
Nuclear Repulsion	210.24107696	Eh
Electronic Energy	-591.66794235	Eh
One Electron Energy	-944.07887451	Eh
Two Electron Energy	352.41093216	Eh
Potential Energy	-760.51005151	Eh
Kinetic Energy	379.08318612	Eh
Virial Ratio	2.00618249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22933	-0.00172	-0.23106
y	1.32985	0.02460	1.35445
z	-0.11437	0.00039	-0.11398
μ [Debye]			3.50446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42686539	Eh
Dispersion correction	-0.00428165	Eh
Final Single Point Energy	-381.39496504	Eh
CPCM Dielectric	-0.05307219	Eh
Nuclear Repulsion	210.24107696	Eh

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