edifenphos_CONF158_octanol

Title:	edifenphos_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398339
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_CONF158_octanol
S	-0.380138	0.816702	1.421517
S	0.281278	-1.047218	-1.346122
P	-1.207278	-0.496343	0.014431
O	-2.099100	0.381653	-0.971217
O	-1.856411	-1.618590	0.732579
C	0.157247	2.144373	0.364634
C	1.126110	-2.227593	-0.315092
C	-3.545214	0.383235	-0.894971
C	1.461984	2.166255	-0.114618
C	2.221897	-1.839002	0.447228
C	-0.716931	3.184237	0.065007
C	0.705948	-3.553885	-0.321350
C	-4.075461	1.023252	0.363690
C	1.885200	3.221329	-0.909917
C	2.893683	-2.782443	1.211155
C	-0.286318	4.236297	-0.729537
C	1.388388	-4.491710	0.438411
C	1.011843	4.253778	-1.221639
C	2.478878	-4.106999	1.207311
H	-3.859401	0.941759	-1.774664
H	-3.909723	-0.639411	-1.001265
H	2.148704	1.369033	0.131809
H	2.555947	-0.810693	0.445343
H	-1.726562	3.177882	0.453064
H	-0.142530	-3.854282	-0.921840
H	-3.712143	2.043319	0.485225
H	-5.163554	1.065129	0.297407
H	-3.825121	0.452602	1.258133
H	2.900274	3.233664	-1.284935
H	3.744271	-2.479078	1.807661
H	-0.968119	5.043400	-0.963708
H	1.066193	-5.524894	0.428696
H	1.344113	5.074828	-1.843646
H	3.007962	-4.841089	1.801065

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	2.094788
S1	C6	1.780027
S2	C7	1.780463
S2	P3	2.090542
P3	O5	1.482076
P3	O4	1.593024
O4	C8	1.448123
C6	C11	1.391144
C6	C9	1.390144
C7	C10	1.390282
C7	C12	1.391268
C8	H20	1.088358
C8	H21	1.090857
C8	C13	1.508314
C9	C14	1.387369
C9	H22	1.080682
C10	H23	1.081209
C10	C15	1.387430
C11	C16	1.386924
C11	H24	1.081658
C12	C17	1.386534
C12	H25	1.082008
C13	H26	1.089636
C13	H27	1.090914
C13	H28	1.090110
C14	H29	1.082204
C14	C18	1.387759
C15	C19	1.387994
C15	H30	1.082289
C16	H31	1.082176
C16	C18	1.388413
C17	C19	1.388661
C17	H32	1.082300
C18	H33	1.082321
C19	H34	1.082295

Solvation input


CPCM Dielectric	-0.02725301Eh
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	-1830.90505195	Eh
Nuclear Repulsion	1887.37320639	Eh
Electronic Energy	-3718.27825834	Eh
One Electron Energy	-6270.19138988	Eh
Two Electron Energy	2551.91313154	Eh
Potential Energy	-3656.63232625	Eh
Kinetic Energy	1825.72727430	Eh
Virial Ratio	2.00283601
Dispersion correction	-0.017940139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.84629	4.31447	0.46818
y	5.22267	-3.92320	1.29947
z	-0.38009	-0.32510	-0.70519
μ [Debye]			3.94192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90505195	Eh
Final Single Point Energy	-1830.92299209
CPCM Dielectric	-0.02725301	Eh
Nuclear Repulsion	1887.37320639	Eh
Dispersion correction	-0.017940139	Eh

Report data

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