edifenphos_CONF197_water

Title:	edifenphos_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398273
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_CONF197_water
S	-1.160093	1.683365	1.420065
S	1.144824	-0.638901	1.040420
P	-0.867193	-0.237086	0.657812
O	-0.901304	-0.154860	-0.934748
O	-1.836220	-1.181747	1.271549
C	-0.080836	2.645316	0.381943
C	1.141854	-2.266886	0.315511
C	-2.044027	-0.629214	-1.689570
C	1.194247	2.968518	0.832334
C	0.851837	-3.367149	1.114318
C	-0.544687	3.124475	-0.837992
C	1.430940	-2.425220	-1.035582
C	-3.248921	0.267596	-1.552551
C	2.012926	3.766785	0.046701
C	0.851178	-4.635892	0.552939
C	0.281403	3.920524	-1.616649
C	1.420660	-3.697218	-1.588815
C	1.558883	4.240661	-1.176670
C	1.130111	-4.800870	-0.797269
H	-1.694284	-0.653953	-2.719520
H	-2.273101	-1.652740	-1.390166
H	1.545645	2.604906	1.789151
H	0.633981	-3.235637	2.165899
H	-1.544299	2.886417	-1.175696
H	1.661965	-1.565791	-1.650277
H	-4.037173	-0.107124	-2.206194
H	-3.644278	0.279157	-0.536761
H	-3.026590	1.291115	-1.853334
H	3.005653	4.019022	0.394171
H	0.629515	-5.494651	1.172206
H	-0.076492	4.293724	-2.566748
H	1.639877	-3.824539	-2.640506
H	2.198934	4.865108	-1.785681
H	1.124248	-5.791030	-1.233093

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	1.779843
S1	P3	2.086852
S2	C7	1.782088
S2	P3	2.087117
P3	O4	1.595046
P3	O5	1.485958
O4	C8	1.449339
C6	C11	1.390321
C6	C9	1.390377
C7	C10	1.390245
C7	C12	1.390717
C8	C13	1.508248
C8	H20	1.087993
C8	H21	1.090744
C9	H22	1.082217
C9	C14	1.387330
C10	H23	1.081933
C10	C15	1.387392
C11	H24	1.081638
C11	C16	1.386516
C12	H25	1.081592
C12	C17	1.387138
C13	H28	1.089721
C13	H27	1.090078
C13	H26	1.090415
C14	H29	1.081603
C14	C18	1.388290
C15	C19	1.388554
C15	H30	1.081708
C16	H31	1.081691
C16	C18	1.388533
C17	C19	1.388889
C17	H32	1.081814
C18	H33	1.081894
C19	H34	1.081847

Solvation input


CPCM Dielectric	-0.03218501Eh
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	-1830.89486286	Eh
Nuclear Repulsion	1886.21575351	Eh
Electronic Energy	-3717.11061637	Eh
One Electron Energy	-6268.00564231	Eh
Two Electron Energy	2550.89502594	Eh
Potential Energy	-3656.63478481	Eh
Kinetic Energy	1825.73992195	Eh
Virial Ratio	2.00282348
Dispersion correction	-0.017680168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.73479	3.65872	0.92393
y	-1.45549	1.93994	0.48445
z	-14.24778	11.88284	-2.36494
μ [Debye]			6.57008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.89486286	Eh
Final Single Point Energy	-1830.91254302
CPCM Dielectric	-0.03218501	Eh
Nuclear Repulsion	1886.21575351	Eh
Dispersion correction	-0.017680168	Eh

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