Coumaphos_CONF57_gas

Title:	Coumaphos_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385600
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_CONF57_gas
Cl	6.239708	0.332056	0.280053
S	-3.058046	1.864362	0.514126
P	-3.036742	0.054606	-0.099806
O	-1.651737	-0.473731	-0.752228
O	2.897042	-0.212177	-1.693332
O	-3.279148	-1.095630	0.976498
O	-4.056663	-0.342293	-1.251397
O	5.003724	-0.133913	-2.315463
C	2.243810	0.036019	0.590745
C	1.933488	-0.163486	-0.753713
C	3.631639	0.203144	0.969792
C	-0.396343	-0.284088	-0.261307
C	0.627766	-0.315122	-1.189834
C	1.182565	0.061816	1.498584
C	-0.124273	-0.099481	1.093293
C	4.558855	0.149864	-0.008755
C	3.960775	0.426379	2.408168
C	4.221511	-0.069518	-1.419222
C	-4.384290	-1.026283	1.885348
C	-4.551740	0.605475	-2.209849
C	-4.234002	-2.140138	2.891918
C	-5.931769	1.078824	-1.821360
H	0.417598	-0.460671	-2.240809
H	1.380035	0.208997	2.551024
H	-0.915142	-0.083566	1.828045
H	3.458571	1.320918	2.779625
H	5.026289	0.546394	2.573250
H	3.618894	-0.415070	3.012934
H	-5.318595	-1.130597	1.327244
H	-4.393464	-0.049421	2.375902
H	-4.564985	0.079985	-3.164427
H	-3.868606	1.452694	-2.301606
H	-3.317224	-2.030377	3.469935
H	-5.073773	-2.120153	3.586163
H	-4.221245	-3.115229	2.406709
H	-5.902373	1.641796	-0.889198
H	-6.620748	0.242233	-1.707079
H	-6.327422	1.734680	-2.597288

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	1.715188
S2	P3	1.911173
P3	O6	1.593811
P3	O4	1.619578
P3	O7	1.588688
O4	C12	1.361243
O5	C18	1.360039
O5	C10	1.346733
O6	C19	1.432535
O7	C20	1.435965
O8	C18	1.191324
C9	C11	1.448336
C9	C14	1.396810
C9	C10	1.394155
C10	C13	1.384957
C11	C17	1.492344
C11	C16	1.349119
C12	C13	1.382724
C12	C15	1.393931
C13	H23	1.081621
C14	H24	1.080873
C14	C15	1.377717
C15	H25	1.079624
C16	C18	1.466747
C17	H26	1.091050
C17	H27	1.084885
C17	H28	1.091174
C19	H30	1.093154
C19	C21	1.508788
C19	H29	1.093292
C20	C22	1.509789
C20	H32	1.092187
C20	H31	1.089740
C21	H35	1.089217
C21	H34	1.089766
C21	H33	1.089327
C22	H36	1.089370
C22	H37	1.089787
C22	H38	1.090299

Total SCF energy

	Value	Units
Total Energy	-2119.23196980	Eh
Nuclear Repulsion	2272.60220252	Eh
Electronic Energy	-4391.83417232	Eh
One Electron Energy	-7432.30518592	Eh
Two Electron Energy	3040.47101359	Eh
Potential Energy	-4232.56458474	Eh
Kinetic Energy	2113.33261494	Eh
Virial Ratio	2.00279149
Dispersion correction	-0.017681753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.21937	37.88591	-2.33346
y	-3.20641	2.86656	-0.33984
z	11.83031	-10.26696	1.56335
μ [Debye]			7.19135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2319698	Eh
Final Single Point Energy	-2119.24965156
Nuclear Repulsion	2272.60220252	Eh
Dispersion correction	-0.017681753	Eh

Report data

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