edifenphos_CONF11_water

Title:	edifenphos_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398284
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_CONF11_water
S	-0.890632	1.521792	-0.515788
S	-1.192785	-1.887557	-0.362680
P	-1.532535	-0.095645	0.665063
O	-3.117728	-0.001514	0.630121
O	-0.982808	-0.070773	2.040729
C	0.695943	1.855959	0.215253
C	0.573871	-1.778451	-0.539550
C	-3.906374	0.076502	-0.582876
C	0.786321	2.435088	1.476791
C	1.111449	-1.621078	-1.811828
C	1.839450	1.597080	-0.529779
C	1.402804	-1.914385	0.570008
C	-4.740155	-1.167099	-0.742042
C	2.036377	2.720889	2.004634
C	2.490071	-1.598859	-1.972146
C	3.085098	1.896661	0.003053
C	2.778084	-1.869033	0.401037
C	3.185051	2.449226	1.272204
C	3.322520	-1.713961	-0.867628
H	-4.531491	0.961576	-0.479023
H	-3.266569	0.225621	-1.456611
H	-0.106586	2.664225	2.041703
H	0.461233	-1.516637	-2.670223
H	1.760115	1.158022	-1.514620
H	0.982434	-2.062219	1.555260
H	-5.385667	-1.328141	0.120522
H	-5.375774	-1.053806	-1.620029
H	-4.126718	-2.055576	-0.890993
H	2.111275	3.162387	2.989430
H	2.911150	-1.478862	-2.961431
H	3.976199	1.689150	-0.574235
H	3.425205	-1.964081	1.262657
H	4.157645	2.673933	1.689487
H	4.396647	-1.685466	-0.994344

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	1.778569
S1	P3	2.102986
S2	C7	1.778837
S2	P3	2.093474
P3	O5	1.481646
P3	O4	1.588370
O4	C8	1.448934
C6	C9	1.391056
C6	C11	1.389136
C7	C12	1.391663
C7	C10	1.390125
C8	H21	1.093160
C8	H20	1.088537
C8	C13	1.505679
C9	H22	1.081162
C9	C14	1.386701
C10	C15	1.388090
C10	H23	1.081911
C11	H24	1.081193
C11	C16	1.387551
C12	H25	1.081336
C12	C17	1.386363
C13	H28	1.089900
C13	H27	1.089820
C13	H26	1.089329
C14	C18	1.389139
C14	H29	1.081829
C15	C19	1.387869
C15	H30	1.081846
C16	C18	1.387827
C16	H31	1.081843
C17	C19	1.389233
C17	H32	1.081753
C18	H33	1.081923
C19	H34	1.081951

Solvation input


CPCM Dielectric	-0.03260275Eh
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	-1830.89262140	Eh
Nuclear Repulsion	1923.91859708	Eh
Electronic Energy	-3754.81121848	Eh
One Electron Energy	-6343.41289186	Eh
Two Electron Energy	2588.60167338	Eh
Potential Energy	-3656.63365459	Eh
Kinetic Energy	1825.74103319	Eh
Virial Ratio	2.00282164
Dispersion correction	-0.019535726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.77304	-1.94033	0.83271
y	-0.47623	0.67498	0.19875
z	-4.59443	2.44901	-2.14542
μ [Debye]			5.87136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.8926214	Eh
Final Single Point Energy	-1830.91215713
CPCM Dielectric	-0.03260275	Eh
Nuclear Repulsion	1923.91859708	Eh
Dispersion correction	-0.019535726	Eh

Report data

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