edifenphos_CONF108_octanol

Title:	edifenphos_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398350
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_CONF108_octanol
S	0.323201	1.052160	-1.297083
S	-1.073331	-1.890760	-1.056680
P	-0.965891	-0.048180	-0.075486
O	-2.406770	0.566212	-0.378801
O	-0.558272	-0.103015	1.348165
C	0.693992	2.358642	-0.147276
C	0.507753	-2.516526	-0.525074
C	-3.417810	0.680707	0.651748
C	1.812269	2.250887	0.671545
C	1.612420	-2.395434	-1.359972
C	-0.120849	3.483500	-0.092086
C	0.620781	-3.137255	0.713983
C	-4.006455	-0.652081	1.038416
C	2.116040	3.280599	1.549523
C	2.840800	-2.887601	-0.943271
C	0.187754	4.505615	0.793928
C	1.852654	-3.627276	1.121196
C	1.304241	4.405466	1.613086
C	2.962571	-3.499302	0.296764
H	-2.998770	1.197833	1.515675
H	-4.176537	1.326748	0.213771
H	2.439901	1.370734	0.623615
H	1.518285	-1.917134	-2.325862
H	-0.987385	3.562112	-0.735509
H	-0.244539	-3.238997	1.355296
H	-3.277967	-1.297789	1.529228
H	-4.821663	-0.483919	1.743393
H	-4.415966	-1.176990	0.175122
H	2.986047	3.200183	2.188097
H	3.703284	-2.788321	-1.589237
H	-0.446171	5.381225	0.842836
H	1.944471	-4.107010	2.086811
H	1.543189	5.205260	2.301942
H	3.923082	-3.878779	0.620452

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	2.089212
S1	C6	1.779449
S2	C7	1.781576
S2	P3	2.090308
P3	O4	1.595497
P3	O5	1.481871
O4	C8	1.448220
C6	C9	1.390188
C6	C11	1.390078
C7	C10	1.389967
C7	C12	1.390447
C8	H20	1.090589
C8	H21	1.088513
C8	C13	1.507428
C9	C14	1.386877
C9	H22	1.082076
C10	H23	1.081932
C10	C15	1.387366
C11	H24	1.082154
C11	C16	1.387435
C12	C17	1.386886
C12	H25	1.081856
C13	H28	1.090186
C13	H26	1.090197
C13	H27	1.090796
C14	H29	1.082199
C14	C18	1.388663
C15	C19	1.388054
C15	H30	1.082131
C16	H31	1.082102
C16	C18	1.388378
C17	H32	1.082122
C17	C19	1.388518
C18	H33	1.082261
C19	H34	1.082293

Solvation input


CPCM Dielectric	-0.02518344Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1830.90599824	Eh
Nuclear Repulsion	1874.04916507	Eh
Electronic Energy	-3704.95516331	Eh
One Electron Energy	-6244.05693905	Eh
Two Electron Energy	2539.10177574	Eh
Potential Energy	-3656.64619554	Eh
Kinetic Energy	1825.74019730	Eh
Virial Ratio	2.00282943
Dispersion correction	-0.016666127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.39021	2.39712	0.00690
y	1.92650	-1.47466	0.45183
z	9.49324	-9.24393	0.24931
μ [Debye]			1.31181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90599824	Eh
Final Single Point Energy	-1830.92266437
CPCM Dielectric	-0.02518344	Eh
Nuclear Repulsion	1874.04916507	Eh
Dispersion correction	-0.016666127	Eh

Report data

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