edifenphos_CONF128_octanol

Title:	edifenphos_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398344
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_CONF128_octanol
S	-1.312667	1.708710	-0.921566
S	0.397224	-1.012755	-1.395354
P	-0.805777	-0.082505	0.033603
O	-2.168658	-0.911090	-0.026400
O	-0.182979	0.063421	1.370110
C	0.099033	2.663525	-0.407531
C	0.939750	-2.377136	-0.388106
C	-3.010151	-1.061678	1.142555
C	1.233432	2.715766	-1.208612
C	2.118765	-2.262314	0.338887
C	0.038888	3.375361	0.785190
C	0.192277	-3.548907	-0.349294
C	-3.680493	0.223890	1.558527
C	2.318348	3.481333	-0.805390
C	2.551407	-3.331402	1.109205
C	1.125831	4.142441	1.176810
C	0.630656	-4.611018	0.428421
C	2.265854	4.192846	0.385452
C	1.807472	-4.502898	1.157253
H	-3.748488	-1.805167	0.847276
H	-2.420707	-1.482262	1.958344
H	1.272479	2.163857	-2.138516
H	2.694716	-1.347087	0.302159
H	-0.849626	3.333635	1.401442
H	-0.722173	-3.633054	-0.921721
H	-4.257329	0.661535	0.743722
H	-4.369925	0.007138	2.375665
H	-2.967359	0.964462	1.921942
H	3.205367	3.519793	-1.424046
H	3.469706	-3.245939	1.675309
H	1.082334	4.697263	2.104940
H	0.050509	-5.523865	0.463679
H	3.113603	4.789209	0.697108
H	2.147364	-5.333929	1.761688

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	1.780113
S1	P3	2.092304
S2	C7	1.780567
S2	P3	2.086743
P3	O4	1.596120
P3	O5	1.481696
O4	C8	1.448186
C6	C11	1.390292
C6	C9	1.389720
C7	C10	1.389885
C7	C12	1.390421
C8	H21	1.090801
C8	H20	1.088626
C8	C13	1.508336
C9	H22	1.082058
C9	C14	1.387704
C10	C15	1.386910
C10	H23	1.081993
C11	H24	1.082111
C11	C16	1.386803
C12	H25	1.082115
C12	C17	1.387478
C13	H27	1.090877
C13	H28	1.090448
C13	H26	1.090037
C14	C18	1.388204
C14	H29	1.082135
C15	H30	1.082151
C15	C19	1.388579
C16	C18	1.388683
C16	H31	1.082194
C17	C19	1.388446
C17	H32	1.082175
C18	H33	1.082339
C19	H34	1.082350

Solvation input


CPCM Dielectric	-0.02546693Eh
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	-1830.90611447	Eh
Nuclear Repulsion	1868.35247010	Eh
Electronic Energy	-3699.25858457	Eh
One Electron Energy	-6232.65001633	Eh
Two Electron Energy	2533.39143176	Eh
Potential Energy	-3656.64285446	Eh
Kinetic Energy	1825.73673998	Eh
Virial Ratio	2.00283139
Dispersion correction	-0.016588516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84478	1.73498	-0.10980
y	-1.76416	1.35359	-0.41057
z	10.28239	-9.93957	0.34282
μ [Debye]			1.38791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90611447	Eh
Final Single Point Energy	-1830.92270299
CPCM Dielectric	-0.02546693	Eh
Nuclear Repulsion	1868.3524701	Eh
Dispersion correction	-0.016588516	Eh

Report data

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