edifenphos_CONF331_octanol

Title:	edifenphos_CONF331_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398307
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_CONF331_octanol
S	0.229939	0.898974	1.593983
S	-0.220675	-0.964663	-1.262370
P	-1.069691	-0.364896	0.548100
O	-2.216152	0.531562	-0.095759
O	-1.434509	-1.459384	1.477233
C	0.394206	2.276434	0.480027
C	0.899964	-2.180126	-0.604841
C	-3.171679	1.264893	0.704902
C	-0.335790	3.434669	0.727374
C	2.237925	-1.855015	-0.413615
C	1.301004	2.229212	-0.572834
C	0.441090	-3.466941	-0.344633
C	-4.317962	0.394966	1.156657
C	-0.167550	4.540726	-0.092430
C	3.118235	-2.822248	0.050108
C	1.455742	3.336311	-1.394073
C	1.327684	-4.426592	0.119515
C	0.722858	4.490919	-1.156150
C	2.663885	-4.105480	0.319603
H	-2.668652	1.721442	1.560270
H	-3.518212	2.068335	0.056806
H	-1.026942	3.477145	1.559105
H	2.595302	-0.856771	-0.628057
H	1.885667	1.337755	-0.751682
H	-0.597487	-3.720169	-0.510786
H	-5.065604	1.023951	1.641745
H	-4.798526	-0.105209	0.315755
H	-4.000395	-0.357426	1.877530
H	-0.732064	5.442686	0.104760
H	4.159378	-2.569416	0.202522
H	2.155302	3.295552	-2.218790
H	0.972462	-5.428052	0.324143
H	0.852309	5.355089	-1.794713
H	3.352032	-4.858003	0.682272

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	1.779123
S1	P3	2.092911
S2	P3	2.087666
S2	C7	1.779193
P3	O5	1.481312
P3	O4	1.591403
O4	C8	1.446328
C6	C11	1.390334
C6	C9	1.391252
C7	C10	1.390109
C7	C12	1.390743
C8	H21	1.088868
C8	H20	1.092304
C8	C13	1.508251
C9	H22	1.082253
C9	C14	1.386991
C10	H23	1.081755
C10	C15	1.387633
C11	H24	1.080978
C11	C16	1.387100
C12	C17	1.386511
C12	H25	1.081838
C13	H28	1.089312
C13	H27	1.090061
C13	H26	1.090826
C14	H29	1.082170
C14	C18	1.388095
C15	H30	1.082189
C15	C19	1.387712
C16	C18	1.388109
C16	H31	1.082222
C17	C19	1.388734
C17	H32	1.082117
C18	H33	1.082271
C19	H34	1.082297

Solvation input


CPCM Dielectric	-0.02752195Eh
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	-1830.90668648	Eh
Nuclear Repulsion	1880.09066971	Eh
Electronic Energy	-3710.99735619	Eh
One Electron Energy	-6255.44718863	Eh
Two Electron Energy	2544.44983243	Eh
Potential Energy	-3656.64196298	Eh
Kinetic Energy	1825.73527650	Eh
Virial Ratio	2.00283251
Dispersion correction	-0.017548767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33855	4.78578	0.44724
y	5.14547	-3.44693	1.69854
z	0.10189	-0.84886	-0.74696
μ [Debye]			4.85146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90668648	Eh
Final Single Point Energy	-1830.92423525
CPCM Dielectric	-0.02752195	Eh
Nuclear Repulsion	1880.09066971	Eh
Dispersion correction	-0.017548767	Eh

Report data

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