edifenphos_CONF122_octanol

Title:	edifenphos_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398345
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_CONF122_octanol
S	-1.351078	1.735488	-0.818973
S	0.437365	-0.932623	-1.347629
P	-0.817805	-0.075218	0.081837
O	-2.161823	-0.926714	-0.043803
O	-0.232179	0.033052	1.439071
C	0.097755	2.667077	-0.368587
C	0.969431	-2.330583	-0.381346
C	-3.029299	-1.142617	1.095180
C	1.153037	2.778723	-1.266222
C	2.134241	-2.239284	0.371551
C	0.148368	3.299720	0.868499
C	0.225104	-3.505010	-0.398788
C	-3.754177	0.107225	1.528074
C	2.270991	3.522712	-0.916333
C	2.556119	-3.335181	1.109846
C	1.269293	4.042355	1.208485
C	0.651922	-4.593696	0.348057
C	2.330657	4.151835	0.319611
C	1.815401	-4.509752	1.101097
H	-3.733932	-1.900467	0.757009
H	-2.449288	-1.568426	1.915144
H	1.106191	2.287498	-2.229294
H	2.707973	-1.321962	0.379338
H	-0.680744	3.217149	1.558831
H	-0.677826	-3.570995	-0.991484
H	-3.076693	0.859336	1.933422
H	-4.321712	0.549773	0.709158
H	-4.459773	-0.155385	2.317750
H	3.096335	3.607168	-1.611159
H	3.464075	-3.268599	1.694878
H	1.313002	4.534503	2.171256
H	0.073747	-5.508435	0.339603
H	3.204429	4.730339	0.590341
H	2.146347	-5.361276	1.681474

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	2.091529
S1	C6	1.780400
S2	C7	1.780755
S2	P3	2.086616
P3	O5	1.482149
P3	O4	1.596000
O4	C8	1.447899
C6	C11	1.390389
C6	C9	1.389904
C7	C10	1.389954
C7	C12	1.390542
C8	H20	1.088671
C8	H21	1.090902
C8	C13	1.508294
C9	H22	1.082129
C9	C14	1.387719
C10	H23	1.081993
C10	C15	1.387102
C11	H24	1.082036
C11	C16	1.386928
C12	H25	1.082093
C12	C17	1.387512
C13	H26	1.090396
C13	H27	1.090215
C13	H28	1.091063
C14	C18	1.388133
C14	H29	1.082178
C15	C19	1.388653
C15	H30	1.082164
C16	C18	1.388732
C16	H31	1.082150
C17	C19	1.388452
C17	H32	1.082176
C18	H33	1.082330
C19	H34	1.082338

Solvation input


CPCM Dielectric	-0.02534136Eh
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	-1830.90645801	Eh
Nuclear Repulsion	1868.73391208	Eh
Electronic Energy	-3699.64037009	Eh
One Electron Energy	-6233.40751377	Eh
Two Electron Energy	2533.76714368	Eh
Potential Energy	-3656.63857254	Eh
Kinetic Energy	1825.73211452	Eh
Virial Ratio	2.00283412
Dispersion correction	-0.016567101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.88785	1.81330	-0.07455
y	-2.37221	1.92196	-0.45025
z	9.59315	-9.35572	0.23743
μ [Debye]			1.30762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90645801	Eh
Final Single Point Energy	-1830.92302511
CPCM Dielectric	-0.02534136	Eh
Nuclear Repulsion	1868.73391208	Eh
Dispersion correction	-0.016567101	Eh

Report data

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