edifenphos_CONF70_octanol

Title:	edifenphos_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398294
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_CONF70_octanol
S	-0.253524	0.859386	-1.172474
S	-0.293652	-1.135059	1.597510
P	-1.449924	0.071935	0.347369
O	-2.349593	-0.907659	-0.534403
O	-2.165102	1.042443	1.210549
C	0.774301	1.951402	-0.218163
C	0.730152	-2.042740	0.464841
C	-3.764124	-0.669697	-0.733946
C	2.131580	1.671121	-0.109996
C	0.190429	-2.987026	-0.401674
C	0.241819	3.103108	0.351829
C	2.104008	-1.832462	0.510927
C	-4.013060	0.406912	-1.759354
C	2.956721	2.542097	0.586702
C	1.029893	-3.690981	-1.252197
C	1.072612	3.960776	1.056817
C	2.937009	-2.555433	-0.330560
C	2.427644	3.681954	1.175789
C	2.401296	-3.476080	-1.220270
H	-4.158850	-1.627620	-1.067615
H	-4.235936	-0.428877	0.219439
H	2.542162	0.781216	-0.568344
H	-0.873747	-3.177913	-0.414956
H	-0.808700	3.334893	0.241340
H	2.522250	-1.109176	1.198574
H	-3.534369	0.173186	-2.710417
H	-5.086572	0.484684	-1.936258
H	-3.664506	1.383437	-1.421878
H	4.013764	2.325618	0.669747
H	0.608685	-4.414047	-1.938046
H	0.659525	4.854064	1.506623
H	4.006074	-2.391800	-0.292749
H	3.072339	4.357607	1.722643
H	3.051846	-4.029609	-1.884822

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	2.088390
S1	C6	1.777536
S2	P3	2.087259
S2	C7	1.776232
P3	O5	1.482715
P3	O4	1.595785
O4	C8	1.448220
C6	C9	1.390131
C6	C11	1.390991
C7	C12	1.390619
C7	C10	1.390620
C8	H20	1.088467
C8	H21	1.090662
C8	C13	1.507487
C9	H22	1.081939
C9	C14	1.387388
C10	H23	1.081242
C10	C15	1.386954
C11	H24	1.081445
C11	C16	1.386658
C12	H25	1.082094
C12	C17	1.387328
C13	H28	1.090404
C13	H27	1.090766
C13	H26	1.090089
C14	H29	1.082174
C14	C18	1.387883
C15	C19	1.388506
C15	H30	1.081956
C16	H31	1.082095
C16	C18	1.388527
C17	H32	1.082176
C17	C19	1.387863
C18	H33	1.082214
C19	H34	1.082238

Solvation input


CPCM Dielectric	-0.02464257Eh
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	-1830.90555478	Eh
Nuclear Repulsion	1895.61977312	Eh
Electronic Energy	-3726.52532790	Eh
One Electron Energy	-6286.58311708	Eh
Two Electron Energy	2560.05778918	Eh
Potential Energy	-3656.64140063	Eh
Kinetic Energy	1825.73584586	Eh
Virial Ratio	2.00283158
Dispersion correction	-0.018010470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44786	1.45036	1.00250
y	0.56413	-1.27026	-0.70613
z	-6.82669	5.58096	-1.24573
μ [Debye]			4.44303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90555478	Eh
Final Single Point Energy	-1830.92356525
CPCM Dielectric	-0.02464257	Eh
Nuclear Repulsion	1895.61977312	Eh
Dispersion correction	-0.018010470	Eh

Report data

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