Coumaphos_CONF156_octanol

Title:	Coumaphos_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385570
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_CONF156_octanol
Cl	5.847480	0.041536	-0.840094
S	-4.700692	-0.436361	1.167727
P	-3.060773	-0.147741	0.224240
O	-1.892705	0.320671	1.262847
O	2.445642	-1.341513	0.511315
O	-2.418213	-1.356712	-0.583794
O	-3.025712	0.944539	-0.930005
O	4.408766	-2.263358	0.220347
C	2.023207	0.955461	0.009262
C	1.596311	-0.291080	0.460862
C	3.396414	1.110564	-0.426333
C	-0.602378	0.524353	0.834947
C	0.293908	-0.525359	0.872312
C	1.087923	1.996450	0.002793
C	-0.212795	1.790717	0.408068
C	4.196188	0.022838	-0.358968
C	3.844620	2.440322	-0.923069
C	3.738427	-1.270619	0.130295
C	-2.439072	-2.715533	-0.094380
C	-4.059294	1.934912	-1.113287
C	-3.497057	-3.512520	-0.813169
C	-3.932471	3.086725	-0.149696
H	-0.000034	-1.506302	1.223470
H	1.378972	2.983316	-0.328807
H	-0.920369	2.608359	0.405665
H	3.722164	3.196932	-0.146342
H	3.237926	2.751455	-1.775044
H	4.884797	2.444196	-1.233212
H	-2.597630	-2.736312	0.985901
H	-1.444323	-3.114378	-0.290181
H	-5.036979	1.457368	-1.029138
H	-3.939283	2.271425	-2.141865
H	-3.341172	-3.499083	-1.892301
H	-3.450927	-4.550841	-0.482505
H	-4.497095	-3.135513	-0.599374
H	-4.069612	2.771412	0.885245
H	-4.707046	3.820743	-0.376193
H	-2.967348	3.585384	-0.240276

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	1.720057
S2	P3	1.913845
P3	O4	1.631716
P3	O7	1.589524
P3	O6	1.589784
O4	C12	1.374601
O5	C10	1.351783
O5	C18	1.349628
O6	C19	1.444422
O7	C20	1.443164
O8	C18	1.201247
C9	C14	1.399449
C9	C11	1.448964
C9	C10	1.392856
C10	C13	1.385796
C11	C17	1.488587
C11	C16	1.351786
C12	C13	1.380804
C12	C15	1.392005
C13	H23	1.082572
C14	H24	1.081005
C14	C15	1.377839
C15	H25	1.081298
C16	C18	1.456693
C17	H28	1.085436
C17	H27	1.091212
C17	H26	1.091219
C19	H30	1.089468
C19	H29	1.092053
C19	C21	1.507043
C20	H32	1.088860
C20	H31	1.091328
C20	C22	1.507072
C21	H34	1.090677
C21	H33	1.090416
C21	H35	1.089917
C22	H37	1.090894
C22	H38	1.090105
C22	H36	1.090565

Solvation input


CPCM Dielectric	-0.03247252Eh
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	-2119.25304719	Eh
Nuclear Repulsion	2320.06457786	Eh
Electronic Energy	-4439.31762506	Eh
One Electron Energy	-7527.05654172	Eh
Two Electron Energy	3087.73891666	Eh
Potential Energy	-4232.51651496	Eh
Kinetic Energy	2113.26346776	Eh
Virial Ratio	2.00283428
Dispersion correction	-0.019246206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.10258	26.06895	-1.03363
y	8.81083	-6.09998	2.71085
z	-5.74409	4.62693	-1.11716
μ [Debye]			7.90215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25304719	Eh
Final Single Point Energy	-2119.2722934
CPCM Dielectric	-0.03247252	Eh
Nuclear Repulsion	2320.06457786	Eh
Dispersion correction	-0.019246206	Eh

Report data

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