edifenphos_CONF233_water

Title:	edifenphos_CONF233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398265
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_CONF233_water
S	-1.340022	2.106200	-0.518541
S	0.143211	-0.620211	-1.485675
P	-0.897140	0.174406	0.140143
O	-2.332097	-0.517935	0.098820
O	-0.172506	0.102096	1.434437
C	0.213838	2.855409	-0.071930
C	0.616658	-2.173761	-0.756198
C	-2.935693	-1.075207	1.293650
C	0.375944	3.359636	1.213721
C	1.732363	-2.236666	0.071539
C	1.237307	2.949530	-1.007328
C	-0.116210	-3.317828	-1.050254
C	-2.397438	-2.449590	1.599668
C	1.576984	3.956864	1.565019
C	2.112881	-3.457156	0.608541
C	2.436654	3.547201	-0.645056
C	0.275327	-4.534986	-0.511085
C	2.607234	4.048275	0.638288
C	1.386183	-4.604820	0.318247
H	-2.796716	-0.394444	2.134358
H	-3.999949	-1.114034	1.070741
H	-0.429489	3.288463	1.932414
H	2.303728	-1.343671	0.286965
H	1.104639	2.559348	-2.007778
H	-0.984082	-3.259545	-1.693507
H	-2.905538	-2.837445	2.483265
H	-2.578072	-3.142123	0.778184
H	-1.328494	-2.432466	1.813514
H	1.706585	4.348172	2.565157
H	2.980217	-3.511011	1.252807
H	3.238700	3.618222	-1.367467
H	-0.291099	-5.428199	-0.738374
H	3.544412	4.511619	0.916823
H	1.689022	-5.555252	0.737136

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	P3	2.088501
S1	C6	1.781925
S2	P3	2.087350
S2	C7	1.780395
P3	O5	1.485099
P3	O4	1.593783
O4	C8	1.450000
C6	C11	1.389718
C6	C9	1.390475
C7	C10	1.390648
C7	C12	1.390127
C8	H20	1.090662
C8	H21	1.088043
C8	C13	1.507413
C9	C14	1.386574
C9	H22	1.081808
C10	H23	1.081807
C10	C15	1.386637
C11	C16	1.388123
C11	H24	1.082009
C12	C17	1.387616
C12	H25	1.081838
C13	H28	1.090259
C13	H26	1.090569
C13	H27	1.089526
C14	H29	1.081755
C14	C18	1.388741
C15	C19	1.389062
C15	H30	1.081781
C16	C18	1.388216
C16	H31	1.081758
C17	C19	1.388045
C17	H32	1.081817
C18	H33	1.081930
C19	H34	1.081897

Solvation input


CPCM Dielectric	-0.02971136Eh
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	-1830.89497166	Eh
Nuclear Repulsion	1877.68269677	Eh
Electronic Energy	-3708.57766843	Eh
One Electron Energy	-6251.45876190	Eh
Two Electron Energy	2542.88109347	Eh
Potential Energy	-3656.64010341	Eh
Kinetic Energy	1825.74513175	Eh
Virial Ratio	2.00282068
Dispersion correction	-0.017643731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.78064	-1.72785	0.05279
y	-10.15075	9.30963	-0.84112
z	8.89390	-8.75818	0.13572
μ [Debye]			2.16975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89497166	Eh
Final Single Point Energy	-1830.91261539
CPCM Dielectric	-0.02971136	Eh
Nuclear Repulsion	1877.68269677	Eh
Dispersion correction	-0.017643731	Eh

Report data

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