Coumaphos_CONF7_gas

Title:	Coumaphos_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385594
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_CONF7_gas
Cl	6.247869	0.412131	0.294179
S	-3.004778	0.391902	1.837560
P	-3.024035	-0.059393	-0.019508
O	-1.630563	-0.602264	-0.648640
O	2.920124	-1.535737	-0.405646
O	-3.993140	-1.230747	-0.483391
O	-3.374743	1.099720	-1.051297
O	5.026600	-2.157165	-0.333524
C	2.251902	0.723045	-0.007722
C	1.951456	-0.606045	-0.301760
C	3.637098	1.096761	0.192907
C	-0.380700	-0.120910	-0.407969
C	0.650033	-1.038082	-0.495214
C	1.183728	1.620178	0.074275
C	-0.119460	1.218520	-0.124502
C	4.569699	0.127789	0.082425
C	3.958982	2.518790	0.511085
C	4.241219	-1.267652	-0.227658
C	-4.122109	-2.436692	0.288044
C	-4.370775	2.090524	-0.762431
C	-5.447111	-2.460599	1.011456
C	-5.776590	1.533568	-0.775283
H	0.448794	-2.077320	-0.717426
H	1.373056	2.660764	0.297373
H	-0.917177	1.943633	-0.061895
H	3.453088	2.828106	1.426908
H	3.616651	3.176662	-0.289281
H	5.023439	2.680504	0.644691
H	-3.299360	-2.531589	1.001063
H	-4.040603	-3.258611	-0.423133
H	-4.245187	2.842027	-1.540581
H	-4.148483	2.556742	0.200661
H	-5.554063	-3.402389	1.550281
H	-5.507408	-1.649618	1.736256
H	-6.281454	-2.374822	0.316060
H	-5.950437	0.851169	0.056130
H	-5.989048	1.007997	-1.705243
H	-6.487983	2.354108	-0.679928

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	1.715210
S2	P3	1.911214
P3	O7	1.590952
P3	O6	1.589472
P3	O4	1.622430
O4	C12	1.360802
O5	C10	1.346639
O5	C18	1.359721
O6	C19	1.437375
O7	C20	1.434300
O8	C18	1.191329
C9	C14	1.397343
C9	C11	1.448683
C9	C10	1.393989
C10	C13	1.384840
C11	C17	1.492318
C11	C16	1.349392
C12	C13	1.382471
C12	C15	1.393798
C13	H23	1.081615
C14	H24	1.080943
C14	C15	1.378093
C15	H25	1.079843
C16	C18	1.466733
C17	H28	1.084929
C17	H26	1.091026
C17	H27	1.091133
C19	H30	1.089939
C19	C21	1.509810
C19	H29	1.092848
C20	H32	1.092849
C20	H31	1.089058
C20	C22	1.512178
C21	H35	1.089524
C21	H34	1.089340
C21	H33	1.090293
C22	H37	1.089123
C22	H38	1.090164
C22	H36	1.089559

Total SCF energy

	Value	Units
Total Energy	-2119.23129857	Eh
Nuclear Repulsion	2282.25711653	Eh
Electronic Energy	-4401.48841510	Eh
One Electron Energy	-7451.61554271	Eh
Two Electron Energy	3050.12712761	Eh
Potential Energy	-4232.56003744	Eh
Kinetic Energy	2113.32873887	Eh
Virial Ratio	2.00279302
Dispersion correction	-0.018429764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.83066	39.60727	-2.22339
y	6.62330	-5.16172	1.46158
z	0.78474	-0.94955	-0.16481
μ [Debye]			6.77609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23129857	Eh
Final Single Point Energy	-2119.24972833
Nuclear Repulsion	2282.25711653	Eh
Dispersion correction	-0.018429764	Eh

Report data

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