edifenphos_CONF44_octanol

Title:	edifenphos_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398304
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_CONF44_octanol
S	-1.329373	1.857418	0.374346
S	-0.777633	-1.226673	-1.009654
P	-1.542749	-0.207869	0.662929
O	-3.114964	-0.390643	0.520694
O	-1.015194	-0.703368	1.952969
C	0.440974	1.941683	0.227336
C	0.864465	-1.626426	-0.458311
C	-3.892336	-0.024797	-0.641321
C	1.254875	1.689956	1.327365
C	1.941120	-1.060529	-1.130348
C	0.991838	2.335654	-0.986534
C	1.071532	-2.550610	0.560385
C	-5.211038	-0.747873	-0.572594
C	2.629450	1.817061	1.199955
C	3.233901	-1.408122	-0.766960
C	2.367462	2.483313	-1.096216
C	2.368071	-2.878454	0.926525
C	3.186162	2.218743	-0.007491
C	3.449073	-2.308761	0.266416
H	-4.039602	1.056637	-0.641426
H	-3.359196	-0.291073	-1.557784
H	0.822186	1.404254	2.276358
H	1.773021	-0.351270	-1.929191
H	0.353703	2.527765	-1.839188
H	0.232927	-3.014272	1.060689
H	-5.077024	-1.829070	-0.601570
H	-5.764731	-0.486007	0.329113
H	-5.817375	-0.461500	-1.432075
H	3.265436	1.612430	2.051226
H	4.072194	-0.966002	-1.289215
H	2.798261	2.796391	-2.038351
H	2.532499	-3.589150	1.725857
H	4.259266	2.327079	-0.098117
H	4.458830	-2.572517	0.553291

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	1.778438
S1	P3	2.096239
S2	C7	1.777714
S2	P3	2.102593
P3	O4	1.589181
P3	O5	1.479201
O4	C8	1.445140
C6	C11	1.390016
C6	C9	1.391354
C7	C10	1.389626
C7	C12	1.390947
C8	H21	1.093181
C8	H20	1.091415
C8	C13	1.505502
C9	C14	1.386306
C9	H22	1.081403
C10	H23	1.081414
C10	C15	1.387139
C11	C16	1.387867
C11	H24	1.082193
C12	C17	1.386562
C12	H25	1.080993
C13	H26	1.089856
C13	H28	1.090120
C13	H27	1.090057
C14	C18	1.388957
C14	H29	1.082134
C15	C19	1.387557
C15	H30	1.082107
C16	C18	1.387656
C16	H31	1.082231
C17	H32	1.082154
C17	C19	1.388834
C18	H33	1.082359
C19	H34	1.082346

Solvation input


CPCM Dielectric	-0.02605628Eh
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	-1830.90309205	Eh
Nuclear Repulsion	1917.27073834	Eh
Electronic Energy	-3748.17383039	Eh
One Electron Energy	-6329.89193897	Eh
Two Electron Energy	2581.71810858	Eh
Potential Energy	-3656.63330921	Eh
Kinetic Energy	1825.73021716	Eh
Virial Ratio	2.00283332
Dispersion correction	-0.019266846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.04326	-1.23536	0.80790
y	-1.27479	1.85653	0.58174
z	-4.70689	2.81472	-1.89217
μ [Debye]			5.43460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1830.90309205	Eh
Final Single Point Energy	-1830.9223589
CPCM Dielectric	-0.02605628	Eh
Nuclear Repulsion	1917.27073834	Eh
Dispersion correction	-0.019266846	Eh

Report data

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