edifenphos_CONF234_octanol

Title:	edifenphos_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398328
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_CONF234_octanol
S	-1.095586	2.091229	-0.732554
S	0.535858	-0.649905	-1.439189
P	-0.810254	0.135624	-0.052430
O	-2.196680	-0.552412	-0.439054
O	-0.385098	0.016191	1.362677
C	0.331881	2.825809	0.037833
C	0.762116	-2.231386	-0.651891
C	-3.163145	-0.899339	0.583934
C	1.533309	2.909273	-0.656388
C	-0.010001	-3.314812	-1.055456
C	0.218734	3.342021	1.323480
C	1.706234	-2.369647	0.359511
C	-2.912730	-2.284302	1.123882
C	2.629518	3.508027	-0.052104
C	0.162765	-4.543767	-0.434589
C	1.317851	3.944364	1.916509
C	1.871179	-3.601816	0.973855
C	2.522882	4.025533	1.231556
C	1.098173	-4.686761	0.581002
H	-3.156472	-0.154087	1.381566
H	-4.130543	-0.840708	0.087282
H	1.615795	2.511495	-1.659421
H	-0.740958	-3.201275	-1.845355
H	-0.721060	3.277863	1.855487
H	2.308272	-1.523614	0.663586
H	-2.936493	-3.032355	0.331275
H	-1.956358	-2.352637	1.642383
H	-3.697739	-2.533923	1.839345
H	3.568083	3.568625	-0.587474
H	-0.438182	-5.388867	-0.744119
H	1.231781	4.348496	2.916628
H	2.603193	-3.712569	1.763139
H	3.379920	4.493053	1.698768
H	1.227465	-5.645952	1.065340

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	1.780664
S1	P3	2.090066
S2	C7	1.781043
S2	P3	2.086186
P3	O4	1.595321
P3	O5	1.482413
O4	C8	1.449454
C6	C9	1.390086
C6	C11	1.390023
C7	C12	1.390471
C7	C10	1.390267
C8	H21	1.089018
C8	H20	1.091633
C8	C13	1.507440
C9	H22	1.082177
C9	C14	1.387566
C10	C15	1.387679
C10	H23	1.082187
C11	H24	1.081832
C11	C16	1.386564
C12	H25	1.081981
C12	C17	1.386674
C13	H26	1.090126
C13	H27	1.090028
C13	H28	1.091072
C14	C18	1.388152
C14	H29	1.082219
C15	H30	1.082192
C15	C19	1.388114
C16	C18	1.388470
C16	H31	1.082113
C17	H32	1.082164
C17	C19	1.388876
C18	H33	1.082301
C19	H34	1.082288

Solvation input


CPCM Dielectric	-0.02490469Eh
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	-1830.90675936	Eh
Nuclear Repulsion	1874.40537285	Eh
Electronic Energy	-3705.31213221	Eh
One Electron Energy	-6244.71812750	Eh
Two Electron Energy	2539.40599529	Eh
Potential Energy	-3656.64282481	Eh
Kinetic Energy	1825.73606545	Eh
Virial Ratio	2.00283211
Dispersion correction	-0.017368194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48109	1.37396	-0.10713
y	-9.34634	8.71442	-0.63193
z	9.14891	-8.96059	0.18832
μ [Debye]			1.69801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90675936	Eh
Final Single Point Energy	-1830.92412755
CPCM Dielectric	-0.02490469	Eh
Nuclear Repulsion	1874.40537285	Eh
Dispersion correction	-0.017368194	Eh

Report data

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