Coumaphos_CONF32_octanol

Title:	Coumaphos_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385558
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_CONF32_octanol
Cl	5.877202	0.877022	-0.388371
S	-3.623277	1.210963	1.131874
P	-3.129000	-0.288875	0.040200
O	-1.824847	-1.135743	0.511085
O	2.497918	-0.880903	-1.277443
O	-4.181545	-1.469860	-0.077338
O	-2.746368	-0.003654	-1.472541
O	4.481457	-0.928984	-2.199896
C	2.035512	0.382223	0.697143
C	1.631618	-0.477410	-0.322064
C	3.403674	0.858579	0.709732
C	-0.566090	-0.596366	0.564409
C	0.336878	-0.961302	-0.413972
C	1.087095	0.731249	1.665224
C	-0.202041	0.246733	1.611147
C	4.224772	0.414696	-0.267934
C	3.825708	1.802262	1.781221
C	3.791247	-0.498758	-1.315902
C	-5.091938	-1.833804	0.979255
C	-3.290034	1.103175	-2.225421
C	-4.407032	-2.566331	2.106486
C	-2.324371	2.259946	-2.247895
H	0.052209	-1.625717	-1.219829
H	1.362880	1.387168	2.479041
H	-0.917465	0.506463	2.378615
H	3.212009	2.704176	1.752907
H	4.865115	2.101821	1.691767
H	3.689404	1.349370	2.764579
H	-5.833681	-2.467918	0.496663
H	-5.601012	-0.938632	1.342502
H	-4.255575	1.404585	-1.814886
H	-3.463580	0.713276	-3.227452
H	-3.717326	-1.925298	2.656647
H	-5.164158	-2.911634	2.811561
H	-3.863243	-3.439954	1.746865
H	-2.168242	2.671626	-1.250742
H	-2.731729	3.052535	-2.877026
H	-1.358756	1.967834	-2.661369

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	1.720109
S2	P3	1.919785
P3	O7	1.586236
P3	O6	1.586314
P3	O4	1.624726
O4	C12	1.370489
O5	C18	1.349153
O5	C10	1.351307
O6	C19	1.441409
O7	C20	1.444808
O8	C18	1.201220
C9	C10	1.393155
C9	C11	1.448772
C9	C14	1.399462
C10	C13	1.385262
C11	C16	1.351690
C11	C17	1.488872
C12	C13	1.380492
C12	C15	1.392483
C13	H23	1.082538
C14	H24	1.081011
C14	C15	1.378242
C15	H25	1.080878
C16	C18	1.456221
C17	H26	1.091273
C17	H28	1.091184
C17	H27	1.085405
C19	H30	1.091988
C19	H29	1.088659
C19	C21	1.508755
C20	H31	1.091630
C20	C22	1.507027
C20	H32	1.089131
C21	H35	1.090069
C21	H34	1.090690
C21	H33	1.090548
C22	H38	1.090276
C22	H37	1.090845
C22	H36	1.090032

Solvation input


CPCM Dielectric	-0.02860487Eh
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	-2119.25410802	Eh
Nuclear Repulsion	2313.87141780	Eh
Electronic Energy	-4433.12552582	Eh
One Electron Energy	-7515.16873428	Eh
Two Electron Energy	3082.04320846	Eh
Potential Energy	-4232.53212162	Eh
Kinetic Energy	2113.27801360	Eh
Virial Ratio	2.00282788
Dispersion correction	-0.018573989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.10566	26.94300	-2.16266
y	3.06374	-2.20820	0.85554
z	7.07049	-5.30131	1.76918
μ [Debye]			7.42754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25410802	Eh
Final Single Point Energy	-2119.27268201
CPCM Dielectric	-0.02860487	Eh
Nuclear Repulsion	2313.8714178	Eh
Dispersion correction	-0.018573989	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License