Coumaphos_CONF8_gas

Title:	Coumaphos_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385592
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_CONF8_gas
Cl	5.999365	0.775778	-0.485188
S	-3.598152	1.211250	1.345845
P	-3.040152	-0.150070	0.118885
O	-1.736927	-1.026068	0.522825
O	2.583721	-0.977066	-1.266729
O	-4.071744	-1.327631	-0.158662
O	-2.613536	0.324642	-1.336837
O	4.566480	-1.090352	-2.205789
C	2.152332	0.421364	0.622439
C	1.733687	-0.498109	-0.338308
C	3.532695	0.862296	0.608566
C	-0.471706	-0.506604	0.552020
C	0.428518	-0.959684	-0.391161
C	1.206922	0.862013	1.553576
C	-0.094031	0.407678	1.531274
C	4.343888	0.352446	-0.341395
C	3.981078	1.849914	1.633325
C	3.890851	-0.614770	-1.347426
C	-5.032671	-1.765701	0.810689
C	-3.194812	1.471646	-1.971496
C	-4.401604	-2.552642	1.936171
C	-4.623779	1.234310	-2.404521
H	0.128594	-1.669263	-1.150208
H	1.494396	1.573325	2.315035
H	-0.812820	0.749197	2.262210
H	3.821150	1.456990	2.638488
H	3.406143	2.773470	1.549009
H	5.032243	2.098715	1.533950
H	-5.731905	-2.382366	0.247427
H	-5.577012	-0.901839	1.199463
H	-2.553838	1.666966	-2.830112
H	-3.131474	2.328621	-1.297258
H	-3.762160	-1.924335	2.555647
H	-5.185327	-2.957397	2.577145
H	-3.810577	-3.385665	1.558008
H	-4.973204	2.091253	-2.981019
H	-5.289764	1.122379	-1.548991
H	-4.709738	0.348029	-3.031901

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	1.714786
S2	P3	1.915721
P3	O7	1.589490
P3	O6	1.589926
P3	O4	1.621399
O4	C12	1.368020
O5	C18	1.358808
O5	C10	1.346820
O6	C19	1.433502
O7	C20	1.433978
O8	C18	1.191402
C9	C14	1.398209
C9	C11	1.449143
C9	C10	1.394177
C10	C13	1.385392
C11	C17	1.492169
C11	C16	1.349225
C12	C13	1.380317
C12	C15	1.391937
C13	H23	1.081485
C14	H24	1.080937
C14	C15	1.378186
C15	H25	1.080537
C16	C18	1.467259
C17	H26	1.091017
C17	H28	1.084770
C17	H27	1.091153
C19	H30	1.092570
C19	H29	1.089251
C19	C21	1.511367
C20	H32	1.092252
C20	C22	1.511882
C20	H31	1.089137
C21	H35	1.089150
C21	H34	1.090365
C21	H33	1.089683
C22	H36	1.090321
C22	H38	1.089261
C22	H37	1.089952

Total SCF energy

	Value	Units
Total Energy	-2119.23182158	Eh
Nuclear Repulsion	2303.29016662	Eh
Electronic Energy	-4422.52198820	Eh
One Electron Energy	-7493.78586525	Eh
Two Electron Energy	3071.26387705	Eh
Potential Energy	-4232.57224190	Eh
Kinetic Energy	2113.34042032	Eh
Virial Ratio	2.00278772
Dispersion correction	-0.018312308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.67922	33.00803	-1.67120
y	1.59073	-0.95398	0.63675
z	5.91651	-4.93905	0.97746
μ [Debye]			5.18039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23182158	Eh
Final Single Point Energy	-2119.25013389
Nuclear Repulsion	2303.29016662	Eh
Dispersion correction	-0.018312308	Eh

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