Coumaphos_CONF31_gas

Title:	Coumaphos_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385606
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_CONF31_gas
Cl	5.865388	1.057308	0.010140
S	-2.755659	0.414580	1.649558
P	-2.954119	-0.378680	-0.078150
O	-1.765459	-1.381726	-0.545628
O	2.014173	1.459880	-0.587423
O	-4.217494	-1.315616	-0.309887
O	-3.024712	0.585707	-1.340629
O	3.693416	2.874330	-0.674825
C	2.326047	-0.847082	-0.050708
C	1.507143	0.227394	-0.392536
C	3.749506	-0.619789	0.096603
C	-0.433018	-1.152586	-0.372187
C	0.137435	0.092396	-0.559239
C	1.712567	-2.092242	0.123553
C	0.353427	-2.250553	-0.028290
C	4.208692	0.631486	-0.116286
C	4.627033	-1.769152	0.468973
C	3.336659	1.754600	-0.477647
C	-4.698018	-2.193540	0.720274
C	-3.817641	1.784455	-1.311667
C	-5.931667	-1.618485	1.373171
C	-2.936773	2.997590	-1.134138
H	-0.444914	0.956643	-0.846203
H	2.310535	-2.953195	0.388515
H	-0.109089	-3.217354	0.113358
H	4.306390	-2.203394	1.417195
H	5.667359	-1.477436	0.568940
H	4.569014	-2.554429	-0.286657
H	-3.921332	-2.375354	1.467862
H	-4.912919	-3.141542	0.226634
H	-4.564921	1.734700	-0.515632
H	-4.348567	1.810980	-2.263123
H	-5.699553	-0.689822	1.893142
H	-6.714552	-1.425526	0.639918
H	-6.323485	-2.325753	2.104672
H	-3.544574	3.901790	-1.169619
H	-2.190688	3.065971	-1.925458
H	-2.427814	2.972843	-0.171070

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	1.715211
S2	P3	1.911445
P3	O7	1.590245
P3	O6	1.589864
P3	O4	1.624053
O4	C12	1.363080
O5	C10	1.346879
O5	C18	1.359367
O6	C19	1.436275
O7	C20	1.437558
O8	C18	1.191617
C9	C10	1.393538
C9	C11	1.448999
C9	C14	1.398981
C10	C13	1.386403
C11	C16	1.349764
C11	C17	1.493234
C12	C15	1.393662
C12	C13	1.382167
C13	H23	1.080926
C14	H24	1.081208
C14	C15	1.376728
C15	H25	1.081059
C16	C18	1.467109
C17	H27	1.085067
C17	H26	1.091102
C17	H28	1.091331
C19	H29	1.093245
C19	C21	1.509587
C19	H30	1.090216
C20	H32	1.089887
C20	C22	1.509683
C20	H31	1.092966
C21	H33	1.089340
C21	H35	1.090341
C21	H34	1.089863
C22	H36	1.090073
C22	H38	1.089565
C22	H37	1.089728

Total SCF energy

	Value	Units
Total Energy	-2119.23122487	Eh
Nuclear Repulsion	2309.02871704	Eh
Electronic Energy	-4428.25994191	Eh
One Electron Energy	-7505.33971668	Eh
Two Electron Energy	3077.07977477	Eh
Potential Energy	-4232.54688312	Eh
Kinetic Energy	2113.31565825	Eh
Virial Ratio	2.00279919
Dispersion correction	-0.018501812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.67371	30.28906	-1.38465
y	-8.69959	6.67227	-2.02732
z	2.30369	-2.26023	0.04346
μ [Debye]			6.24122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23122487	Eh
Final Single Point Energy	-2119.24972668
Nuclear Repulsion	2309.02871704	Eh
Dispersion correction	-0.018501812	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License