Coumaphos_CONF100_water

Title:	Coumaphos_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385524
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_CONF100_water
Cl	6.014671	0.769707	0.266809
S	-2.284430	-1.952230	1.352846
P	-2.865399	-0.487586	0.267872
O	-1.869650	-0.114332	-0.972986
O	2.214604	0.930906	1.185221
O	-4.221897	-0.620736	-0.544841
O	-3.061719	0.857367	1.079677
O	4.030151	1.472695	2.282005
C	2.278386	0.033099	-1.028235
C	1.569010	0.452616	0.093352
C	3.722991	0.117793	-1.019076
C	-0.506877	-0.069747	-0.928815
C	0.185470	0.416484	0.164417
C	1.538433	-0.446941	-2.115707
C	0.164408	-0.506410	-2.070026
C	4.310477	0.604856	0.097724
C	4.473914	-0.328073	-2.223768
C	3.558499	1.036030	1.263163
C	-4.594118	-1.848949	-1.215547
C	-3.459512	2.113374	0.465689
C	-5.645327	-2.574843	-0.418583
C	-4.902167	2.419860	0.770476
H	-0.310265	0.784688	1.052783
H	2.046019	-0.785056	-3.008022
H	-0.396854	-0.884143	-2.913809
H	4.253912	-1.374534	-2.439077
H	5.548114	-0.224369	-2.112478
H	4.164990	0.250383	-3.095433
H	-3.716657	-2.477709	-1.374402
H	-4.968795	-1.550270	-2.192579
H	-3.280491	2.092105	-0.610078
H	-2.798373	2.864695	0.893717
H	-6.532576	-1.959099	-0.273787
H	-5.945671	-3.474352	-0.956329
H	-5.265581	-2.877416	0.556857
H	-5.084183	2.465861	1.843757
H	-5.577080	1.686841	0.330570
H	-5.149227	3.394515	0.348730

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	1.720477
S2	P3	1.913080
P3	O4	1.634186
P3	O7	1.583183
P3	O6	1.586921
O4	C12	1.364217
O5	C18	1.350252
O5	C10	1.355629
O6	C19	1.448068
O7	C20	1.453538
O8	C18	1.204646
C9	C14	1.400201
C9	C11	1.447115
C9	C10	1.391821
C10	C13	1.385835
C11	C17	1.487940
C11	C16	1.352632
C12	C15	1.394152
C12	C13	1.382361
C13	H23	1.081906
C14	C15	1.376070
C14	H24	1.080829
C15	H25	1.081511
C16	C18	1.452457
C17	H28	1.090800
C17	H26	1.090798
C17	H27	1.084917
C19	H29	1.091106
C19	H30	1.088202
C19	C21	1.505694
C20	C22	1.506015
C20	H32	1.088483
C20	H31	1.090768
C21	H35	1.089606
C21	H33	1.089641
C21	H34	1.090181
C22	H36	1.089577
C22	H38	1.090349
C22	H37	1.089193

Solvation input


CPCM Dielectric	-0.04023675Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2119.24499376	Eh
Nuclear Repulsion	2297.23133532	Eh
Electronic Energy	-4416.47632908	Eh
One Electron Energy	-7481.85250307	Eh
Two Electron Energy	3065.37617399	Eh
Potential Energy	-4232.49700250	Eh
Kinetic Energy	2113.25200874	Eh
Virial Ratio	2.00283591
Dispersion correction	-0.018447049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.59526	34.33098	-2.26428
y	-2.61925	2.49722	-0.12202
z	-13.58924	9.13994	-4.44930
μ [Debye]			12.69325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.24499376	Eh
Final Single Point Energy	-2119.26344081
CPCM Dielectric	-0.04023675	Eh
Nuclear Repulsion	2297.23133532	Eh
Dispersion correction	-0.018447049	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License