edifenphos_CONF222_water

Title:	edifenphos_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398268
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
edifenphos_CONF222_water
S	0.268226	1.089811	-1.421903
S	-0.834363	-1.982174	-1.148902
P	-0.623689	-0.211224	-0.060450
O	-2.114242	0.342300	0.033390
O	0.107504	-0.371126	1.221639
C	0.284606	2.512016	-0.348370
C	0.668801	-2.778566	-0.622317
C	-2.877918	0.228117	1.262201
C	-0.735572	3.451286	-0.447446
C	1.886573	-2.429207	-1.193364
C	1.311140	2.670888	0.575796
C	0.598973	-3.766323	0.352487
C	-2.697640	1.456898	2.115727
C	-0.723509	4.559936	0.386553
C	3.044710	-3.064117	-0.769150
C	1.311615	3.780675	1.407931
C	1.760663	-4.408232	0.757011
C	0.296220	4.723503	1.314610
C	2.982817	-4.053348	0.203101
H	-3.912543	0.116107	0.943526
H	-2.597253	-0.677649	1.801906
H	-1.532023	3.318996	-1.167547
H	1.935279	-1.666030	-1.958784
H	2.105049	1.939193	0.642200
H	-0.352510	-4.032616	0.792627
H	-1.665132	1.573601	2.445056
H	-2.999724	2.359218	1.584368
H	-3.323880	1.367567	3.003820
H	-1.515026	5.293641	0.312216
H	3.995970	-2.785646	-1.201936
H	2.106936	3.907765	2.130120
H	1.709298	-5.180775	1.512479
H	0.300823	5.587701	1.965481
H	3.888009	-4.548833	0.527887

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.781968
S1	P3	2.083689
S2	P3	2.089348
S2	C7	1.780740
P3	O4	1.592778
P3	O5	1.484575
O4	C8	1.451281
C6	C11	1.390358
C6	C9	1.390254
C7	C10	1.389646
C7	C12	1.389526
C8	H20	1.088370
C8	H21	1.091085
C8	C13	1.506954
C9	C14	1.387373
C9	H22	1.081841
C10	H23	1.081979
C10	C15	1.387209
C11	H24	1.081702
C11	C16	1.387111
C12	C17	1.387520
C12	H25	1.081645
C13	H27	1.089853
C13	H26	1.090023
C13	H28	1.090351
C14	H29	1.081826
C14	C18	1.388485
C15	H30	1.081548
C15	C19	1.388409
C16	C18	1.388762
C16	H31	1.081778
C17	H32	1.081755
C17	C19	1.387955
C18	H33	1.081893
C19	H34	1.081834

Solvation input


CPCM Dielectric	-0.03066542Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1830.89522891	Eh
Nuclear Repulsion	1872.68284343	Eh
Electronic Energy	-3703.57807234	Eh
One Electron Energy	-6241.50433770	Eh
Two Electron Energy	2537.92626536	Eh
Potential Energy	-3656.64820348	Eh
Kinetic Energy	1825.75297457	Eh
Virial Ratio	2.00281651
Dispersion correction	-0.017440858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78990	1.37986	-0.41004
y	6.14082	-5.62331	0.51751
z	12.26546	-11.80847	0.45699
μ [Debye]			2.04104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89522891	Eh
Final Single Point Energy	-1830.91266977
CPCM Dielectric	-0.03066542	Eh
Nuclear Repulsion	1872.68284343	Eh
Dispersion correction	-0.017440858	Eh

Report data

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