Coumaphos_CONF48_octanol

Title:	Coumaphos_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385550
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_CONF48_octanol
Cl	5.972721	-0.360932	0.489498
S	-2.754509	0.109458	1.793083
P	-2.956443	0.106654	-0.112447
O	-1.824722	0.924574	-0.945080
O	2.159000	-1.230572	0.445910
O	-2.896026	-1.285162	-0.869685
O	-4.255328	0.778602	-0.722902
O	3.920462	-2.323812	1.146502
C	2.302431	0.956440	-0.497788
C	1.557803	-0.148366	-0.096077
C	3.740195	0.931198	-0.333017
C	-0.476998	0.881753	-0.757037
C	0.178592	-0.211456	-0.221425
C	1.601913	2.038728	-1.044342
C	0.232036	2.011067	-1.167654
C	4.283565	-0.176319	0.220375
C	4.532201	2.112720	-0.771567
C	3.491008	-1.320767	0.643295
C	-3.479541	-2.502296	-0.356981
C	-4.937339	1.890182	-0.099968
C	-2.442711	-3.593581	-0.389545
C	-6.130787	1.409264	0.683856
H	-0.334316	-1.110897	0.090747
H	2.136107	2.920393	-1.369866
H	-0.297790	2.856998	-1.584698
H	4.206293	3.007054	-0.237982
H	4.377401	2.298003	-1.835677
H	5.597276	1.990581	-0.602883
H	-4.331657	-2.740528	-0.994043
H	-3.850500	-2.348207	0.658606
H	-5.239036	2.540279	-0.920090
H	-4.250740	2.453693	0.534575
H	-2.899491	-4.531479	-0.071735
H	-2.045862	-3.740546	-1.394364
H	-1.614200	-3.379022	0.286268
H	-6.818053	0.840879	0.056776
H	-6.672724	2.270788	1.076242
H	-5.832274	0.788856	1.528598

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	1.720394
S2	P3	1.916202
P3	O6	1.585626
P3	O7	1.584699
P3	O4	1.625750
O4	C12	1.361453
O5	C18	1.349571
O5	C10	1.351428
O6	C19	1.443873
O7	C20	1.445267
O8	C18	1.201560
C9	C14	1.400284
C9	C10	1.391560
C9	C11	1.447395
C10	C13	1.386332
C11	C16	1.352068
C11	C17	1.488487
C12	C13	1.382673
C12	C15	1.395237
C13	H23	1.081444
C14	H24	1.081047
C14	C15	1.375694
C15	H25	1.081777
C16	C18	1.454912
C17	H28	1.085245
C17	H26	1.091221
C17	H27	1.091157
C19	H30	1.092141
C19	C21	1.505649
C19	H29	1.090277
C20	H31	1.089150
C20	H32	1.091608
C20	C22	1.506645
C21	H34	1.090298
C21	H33	1.090552
C21	H35	1.090500
C22	H36	1.090241
C22	H38	1.089773
C22	H37	1.090819

Solvation input


CPCM Dielectric	-0.03032294Eh
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	-2119.25440108	Eh
Nuclear Repulsion	2301.87183231	Eh
Electronic Energy	-4421.12623339	Eh
One Electron Energy	-7491.33665405	Eh
Two Electron Energy	3070.21042066	Eh
Potential Energy	-4232.53293052	Eh
Kinetic Energy	2113.27852944	Eh
Virial Ratio	2.00282777
Dispersion correction	-0.018131116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.87031	29.80414	-2.06617
y	4.22392	-1.80633	2.41760
z	-5.14590	3.35271	-1.79319
μ [Debye]			9.27994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25440108	Eh
Final Single Point Energy	-2119.2725322
CPCM Dielectric	-0.03032294	Eh
Nuclear Repulsion	2301.87183231	Eh
Dispersion correction	-0.018131116	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License