Coumaphos_CONF139_octanol

Title:	Coumaphos_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385576
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Coumaphos_CONF139_octanol
Cl	5.749490	1.136096	-0.015497
S	-2.645697	-1.074528	2.304494
P	-3.029142	-0.754904	0.454213
O	-1.891886	-1.231182	-0.612973
O	2.515982	-0.821896	0.994703
O	-4.266225	-1.584416	-0.072604
O	-3.293237	0.758695	0.036931
O	4.540465	-0.768425	1.826595
C	1.880618	0.482270	-0.903982
C	1.579986	-0.438178	0.098182
C	3.223340	1.022495	-0.979410
C	-0.653871	-0.648912	-0.676317
C	0.324359	-1.011260	0.229327
C	0.859057	0.824694	-1.797440
C	-0.398815	0.273117	-1.687726
C	4.116521	0.597326	-0.058518
C	3.546249	1.999056	-2.056107
C	3.785082	-0.362532	0.985809
C	-4.636182	-1.856280	-1.443129
C	-3.169968	1.892794	0.921279
C	-5.115525	-0.639890	-2.197487
C	-1.784245	2.482926	0.877587
H	0.130609	-1.735434	1.009552
H	1.048831	1.534693	-2.590166
H	-1.179238	0.542280	-2.386638
H	3.377343	1.551403	-3.036853
H	4.575463	2.341393	-2.017044
H	2.897672	2.873419	-1.983391
H	-5.436976	-2.588856	-1.357557
H	-3.803516	-2.337774	-1.957495
H	-3.440345	1.597852	1.936261
H	-3.912960	2.607618	0.570448
H	-5.548445	-0.972228	-3.141817
H	-5.891519	-0.105727	-1.649122
H	-4.309248	0.052996	-2.434285
H	-1.034359	1.785047	1.251509
H	-1.759400	3.369441	1.512910
H	-1.508176	2.789258	-0.131379

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.720091
S2	P3	1.916437
P3	O6	1.579874
P3	O4	1.630668
P3	O7	1.592122
O4	C12	1.369574
O5	C18	1.349707
O5	C10	1.351694
O6	C19	1.445378
O7	C20	1.443415
O8	C18	1.200947
C9	C10	1.393534
C9	C11	1.449288
C9	C14	1.399681
C10	C13	1.386442
C11	C16	1.351511
C11	C17	1.489033
C12	C13	1.381456
C12	C15	1.392171
C13	H23	1.081997
C14	H24	1.080984
C14	C15	1.377867
C15	H25	1.081659
C16	C18	1.456639
C17	H28	1.091078
C17	H27	1.085358
C17	H26	1.091231
C19	H29	1.088697
C19	H30	1.090753
C19	C21	1.509447
C20	H32	1.089079
C20	C22	1.506782
C20	H31	1.091001
C21	H34	1.090046
C21	H33	1.090700
C21	H35	1.089150
C22	H36	1.090496
C22	H37	1.090945
C22	H38	1.089984

Solvation input


CPCM Dielectric	-0.03249218Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.25207778	Eh
Nuclear Repulsion	2339.04863881	Eh
Electronic Energy	-4458.30071658	Eh
One Electron Energy	-7565.10419073	Eh
Two Electron Energy	3106.80347415	Eh
Potential Energy	-4232.49977120	Eh
Kinetic Energy	2113.24769343	Eh
Virial Ratio	2.00284131
Dispersion correction	-0.020316566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.29586	27.06237	-2.23349
y	11.85808	-9.54188	2.31620
z	-15.85551	11.87607	-3.97944
μ [Debye]			13.00776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25207778	Eh
Final Single Point Energy	-2119.27239434
CPCM Dielectric	-0.03249218	Eh
Nuclear Repulsion	2339.04863881	Eh
Dispersion correction	-0.020316566	Eh

Report data

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