Coumaphos_CONF152_octanol

Title:	Coumaphos_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385572
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_CONF152_octanol
Cl	5.960557	-0.021156	0.304341
S	-2.423774	1.736201	1.402671
P	-3.037509	0.293164	0.307780
O	-1.972249	-0.242115	-0.810693
O	2.411878	1.413350	-0.500471
O	-3.434140	-0.997864	1.139298
O	-4.301723	0.530640	-0.622678
O	4.395349	2.331824	-0.409112
C	2.051882	-0.904416	-0.041529
C	1.575031	0.358008	-0.388145
C	3.471445	-1.075794	0.191590
C	-0.650465	-0.449785	-0.525567
C	0.234504	0.604230	-0.632441
C	1.120788	-1.944923	0.056040
C	-0.219934	-1.726388	-0.176097
C	4.257808	0.016128	0.063885
C	3.980698	-2.426837	0.553495
C	3.741463	1.331383	-0.289037
C	-4.061676	-2.159725	0.544922
C	-4.555741	1.768160	-1.320689
C	-3.814480	-3.340365	1.445554
C	-3.644446	1.979189	-2.504813
H	-0.101149	1.595395	-0.907300
H	1.447707	-2.940734	0.320648
H	-0.928541	-2.540924	-0.103677
H	3.749295	-3.143158	-0.236522
H	3.496309	-2.783035	1.464091
H	5.053581	-2.441695	0.716951
H	-3.657091	-2.345241	-0.452119
H	-5.129827	-1.960968	0.446589
H	-4.483711	2.597899	-0.614568
H	-5.592903	1.690852	-1.642399
H	-4.218526	-3.175336	2.444661
H	-4.310338	-4.216305	1.026352
H	-2.751247	-3.566107	1.531796
H	-3.989026	2.856385	-3.054046
H	-3.665320	1.130400	-3.188457
H	-2.612338	2.167672	-2.209553

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	1.720047
S2	P3	1.912541
P3	O7	1.587572
P3	O4	1.634712
P3	O6	1.586030
O4	C12	1.368041
O5	C10	1.351546
O5	C18	1.348784
O6	C19	1.448104
O7	C20	1.443330
O8	C18	1.201194
C9	C11	1.448749
C9	C14	1.399682
C9	C10	1.393285
C10	C13	1.384673
C11	C17	1.488500
C11	C16	1.351654
C12	C13	1.380413
C12	C15	1.391834
C13	H23	1.081951
C14	C15	1.378108
C14	H24	1.080987
C15	H25	1.082052
C16	C18	1.456387
C17	H28	1.085365
C17	H27	1.091190
C17	H26	1.091233
C19	H29	1.091877
C19	H30	1.090926
C19	C21	1.505375
C20	H32	1.088659
C20	H31	1.091908
C20	C22	1.509020
C21	H34	1.090356
C21	H33	1.090276
C21	H35	1.090349
C22	H38	1.089932
C22	H36	1.090809
C22	H37	1.090068

Solvation input


CPCM Dielectric	-0.03398041Eh
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	-2119.25504248	Eh
Nuclear Repulsion	2312.16017414	Eh
Electronic Energy	-4431.41521662	Eh
One Electron Energy	-7511.61968975	Eh
Two Electron Energy	3080.20447312	Eh
Potential Energy	-4232.52164202	Eh
Kinetic Energy	2113.26659954	Eh
Virial Ratio	2.00283374
Dispersion correction	-0.019085072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.49045	28.96274	-2.52771
y	-16.24441	12.44912	-3.79529
z	-5.10887	4.00357	-1.10530
μ [Debye]			11.92622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.25504248	Eh
Final Single Point Energy	-2119.27412755
CPCM Dielectric	-0.03398041	Eh
Nuclear Repulsion	2312.16017414	Eh
Dispersion correction	-0.019085072	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License