Coumaphos_CONF142_octanol

Title:	Coumaphos_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385575
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_CONF142_octanol
Cl	6.034380	0.868868	0.250947
S	-2.326097	-0.535062	2.135786
P	-2.830115	-0.443277	0.291692
O	-1.712623	-0.899964	-0.798710
O	2.740089	-1.199681	0.658736
O	-4.013439	-1.426255	-0.085234
O	-3.193256	1.002285	-0.277282
O	4.767302	-1.474470	1.433882
C	2.142562	0.644232	-0.738842
C	1.812178	-0.523261	-0.054115
C	3.504426	1.134882	-0.669699
C	-0.443430	-0.380405	-0.772398
C	0.529656	-1.046375	-0.055032
C	1.127177	1.283120	-1.459435
C	-0.156887	0.783071	-1.480351
C	4.385011	0.418648	0.064168
C	3.852308	2.385905	-1.397304
C	4.024574	-0.803823	0.769391
C	-4.547032	-1.562427	-1.425701
C	-3.846306	2.009592	0.522580
C	-6.006200	-1.919596	-1.322692
C	-5.290253	1.681878	0.808912
H	0.304706	-1.954881	0.487732
H	1.341680	2.187716	-2.010786
H	-0.928522	1.284016	-2.048154
H	3.650559	2.272631	-2.463506
H	4.894654	2.664274	-1.280584
H	3.239109	3.214343	-1.039093
H	-3.984607	-2.347147	-1.933332
H	-4.418815	-0.634035	-1.985060
H	-3.764681	2.922501	-0.065030
H	-3.283265	2.150962	1.446986
H	-6.408586	-2.061026	-2.326260
H	-6.156050	-2.847196	-0.770143
H	-6.579798	-1.128132	-0.839909
H	-5.397132	0.792949	1.431459
H	-5.861262	1.540896	-0.109324
H	-5.736685	2.515421	1.353085

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	1.719884
S2	P3	1.913933
P3	O7	1.595385
P3	O6	1.583848
P3	O4	1.626754
O4	C12	1.371672
O5	C18	1.348647
O5	C10	1.351562
O6	C19	1.449178
O7	C20	1.442540
O8	C18	1.201233
C9	C10	1.393214
C9	C11	1.449204
C9	C14	1.399442
C10	C13	1.385104
C11	C17	1.488452
C11	C16	1.351659
C12	C15	1.391755
C12	C13	1.380227
C13	H23	1.081933
C14	C15	1.378153
C14	H24	1.080876
C15	H25	1.081095
C16	C18	1.456602
C17	H27	1.085172
C17	H26	1.091018
C17	H28	1.091163
C19	C21	1.505773
C19	H30	1.091437
C19	H29	1.090778
C20	C22	1.508100
C20	H32	1.091571
C20	H31	1.088738
C21	H35	1.090188
C21	H34	1.090049
C21	H33	1.090443
C22	H38	1.090972
C22	H36	1.090497
C22	H37	1.090452

Solvation input


CPCM Dielectric	-0.03280122Eh
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	-2119.25551541	Eh
Nuclear Repulsion	2297.77840534	Eh
Electronic Energy	-4417.03392076	Eh
One Electron Energy	-7482.98944380	Eh
Two Electron Energy	3065.95552305	Eh
Potential Energy	-4232.52292171	Eh
Kinetic Energy	2113.26740630	Eh
Virial Ratio	2.00283358
Dispersion correction	-0.018783068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.29446	39.20979	-3.08467
y	9.24993	-6.50486	2.74507
z	-12.13279	8.74520	-3.38759
μ [Debye]			13.57576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25551541	Eh
Final Single Point Energy	-2119.27429848
CPCM Dielectric	-0.03280122	Eh
Nuclear Repulsion	2297.77840534	Eh
Dispersion correction	-0.018783068	Eh

Report data

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