edifenphos_CONF7_water

Title:	edifenphos_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398234
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_CONF7_water
S	-1.361747	1.685789	0.143004
S	-0.822472	-1.591559	-0.807041
P	-1.584092	-0.326179	0.682937
O	-3.151859	-0.518679	0.519780
O	-1.092611	-0.642208	2.045746
C	0.409710	1.816067	0.051884
C	0.885531	-1.709860	-0.325552
C	-3.879641	-0.298432	-0.715812
C	1.203551	1.632375	1.180020
C	1.253108	-2.406980	0.820513
C	0.975892	2.197627	-1.158495
C	1.849432	-1.164154	-1.164531
C	-4.866690	0.824512	-0.538589
C	2.575806	1.804367	1.080768
C	2.597935	-2.525176	1.140344
C	2.347491	2.394959	-1.239040
C	3.192055	-1.302548	-0.843795
C	3.148251	2.190722	-0.124626
C	3.566827	-1.974567	0.311603
H	-3.192038	-0.080231	-1.536582
H	-4.382547	-1.237036	-0.944108
H	0.760586	1.364531	2.129097
H	0.502548	-2.859774	1.453151
H	0.353685	2.341763	-2.031903
H	1.555303	-0.630567	-2.058096
H	-4.371641	1.775631	-0.338235
H	-5.441211	0.936013	-1.458816
H	-5.567419	0.617525	0.269683
H	3.196785	1.649244	1.953033
H	2.888412	-3.059305	2.035404
H	2.789101	2.698764	-2.178718
H	3.942937	-0.874976	-1.494653
H	4.218625	2.334021	-0.193022
H	4.614540	-2.073782	0.563837

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	1.778577
S1	P3	2.094989
S2	C7	1.778511
S2	P3	2.097924
P3	O4	1.587945
P3	O5	1.482793
O4	C8	1.450815
C6	C11	1.389664
C6	C9	1.391624
C7	C12	1.389527
C7	C10	1.390883
C8	H20	1.092736
C8	H21	1.089041
C8	C13	1.505549
C9	C14	1.386548
C9	H22	1.081067
C10	C15	1.387379
C10	H23	1.081015
C11	C16	1.388060
C11	H24	1.082016
C12	H25	1.081520
C12	C17	1.387322
C13	H26	1.090799
C13	H27	1.090562
C13	H28	1.089573
C14	C18	1.389222
C14	H29	1.081908
C15	H30	1.082037
C15	C19	1.388789
C16	C18	1.387389
C16	H31	1.081809
C17	C19	1.388167
C17	H32	1.081785
C18	H33	1.082087
C19	H34	1.082205

Solvation input


CPCM Dielectric	-0.03189433Eh
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	-1830.89223147	Eh
Nuclear Repulsion	1929.07384885	Eh
Electronic Energy	-3759.96608032	Eh
One Electron Energy	-6353.60925164	Eh
Two Electron Energy	2593.64317132	Eh
Potential Energy	-3656.62527333	Eh
Kinetic Energy	1825.73304186	Eh
Virial Ratio	2.00282582
Dispersion correction	-0.020012491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.24589	-2.23620	1.00969
y	3.20442	-2.58869	0.61573
z	-4.93977	2.70697	-2.23280
μ [Debye]			6.42224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89223147	Eh
Final Single Point Energy	-1830.91224396
CPCM Dielectric	-0.03189433	Eh
Nuclear Repulsion	1929.07384885	Eh
Dispersion correction	-0.020012491	Eh

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