edifenphos_CONF72_octanol

Title:	edifenphos_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398293
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_CONF72_octanol
S	-0.340398	1.180624	1.744265
S	-0.323171	-0.690934	-1.115666
P	-1.426100	-0.176748	0.581617
O	-2.586263	0.679421	-0.102390
O	-1.852129	-1.292045	1.459794
C	0.534490	2.164049	0.552609
C	0.889657	-1.759881	-0.376536
C	-3.910358	0.134449	-0.322317
C	1.923071	2.179156	0.627288
C	2.201352	-1.316156	-0.253988
C	-0.129411	2.943847	-0.388294
C	0.539701	-3.050175	0.008041
C	-3.957918	-0.810054	-1.496142
C	2.649899	2.963449	-0.256742
C	3.165473	-2.168187	0.265775
C	0.607156	3.705791	-1.282654
C	1.509094	-3.892147	0.531728
C	1.994353	3.717186	-1.220061
C	2.820204	-3.452932	0.661276
H	-4.260521	-0.349594	0.590451
H	-4.537317	1.006794	-0.499158
H	2.436136	1.577441	1.366536
H	2.469698	-0.315375	-0.565848
H	-1.209889	2.961217	-0.429992
H	-0.477586	-3.398759	-0.109273
H	-3.383189	-1.719371	-1.317846
H	-4.994393	-1.105373	-1.665015
H	-3.593755	-0.337381	-2.408742
H	3.730420	2.974221	-0.196147
H	4.187329	-1.824765	0.361078
H	0.091733	4.300134	-2.025825
H	1.239262	-4.895925	0.832839
H	2.563124	4.317417	-1.918123
H	3.574678	-4.115628	1.065010

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	2.091162
S1	C6	1.775556
S2	P3	2.088447
S2	C7	1.777614
P3	O4	1.595891
P3	O5	1.482087
O4	C8	1.448651
C6	C11	1.390736
C6	C9	1.390670
C7	C12	1.391124
C7	C10	1.390127
C8	H21	1.088731
C8	H20	1.090897
C8	C13	1.507386
C9	C14	1.387409
C9	H22	1.082490
C10	H23	1.082048
C10	C15	1.387674
C11	H24	1.081422
C11	C16	1.386712
C12	C17	1.386682
C12	H25	1.081733
C13	H28	1.090355
C13	H27	1.090877
C13	H26	1.090395
C14	H29	1.082272
C14	C18	1.387748
C15	H30	1.082225
C15	C19	1.387877
C16	C18	1.388655
C16	H31	1.082223
C17	C19	1.388777
C17	H32	1.082149
C18	H33	1.082159
C19	H34	1.082311

Solvation input


CPCM Dielectric	-0.02482209Eh
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	-1830.90442888	Eh
Nuclear Repulsion	1896.70440526	Eh
Electronic Energy	-3727.60883414	Eh
One Electron Energy	-6288.73344171	Eh
Two Electron Energy	2561.12460758	Eh
Potential Energy	-3656.63607548	Eh
Kinetic Energy	1825.73164661	Eh
Virial Ratio	2.00283327
Dispersion correction	-0.018025306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44350	1.22443	0.78093
y	-1.40284	2.09533	0.69249
z	-7.75056	6.29931	-1.45125
μ [Debye]			4.54372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90442888	Eh
Final Single Point Energy	-1830.92245418
CPCM Dielectric	-0.02482209	Eh
Nuclear Repulsion	1896.70440526	Eh
Dispersion correction	-0.018025306	Eh

Report data

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