Coumaphos_CONF6_gas

Title:	Coumaphos_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385598
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_CONF6_gas
Cl	5.916751	0.846651	-0.347503
S	-3.256970	1.385822	0.991967
P	-2.998246	-0.230777	-0.000038
O	-1.789458	-1.195773	0.492842
O	2.447432	-0.604584	-1.447823
O	-4.185896	-1.286692	-0.002564
O	-2.644938	-0.084573	-1.544822
O	4.383008	-0.426090	-2.471921
C	2.126064	0.153573	0.795385
C	1.650306	-0.435378	-0.375191
C	3.508622	0.586172	0.845466
C	-0.507066	-0.724687	0.581944
C	0.340308	-0.872981	-0.497812
C	1.233137	0.289943	1.863274
C	-0.072642	-0.137969	1.766356
C	4.266018	0.391216	-0.253785
C	4.019606	1.217131	2.097678
C	3.753418	-0.230884	-1.479601
C	-5.109375	-1.400109	1.088475
C	-3.009845	1.072958	-2.309772
C	-4.483224	-2.000324	2.326441
C	-4.491839	1.131368	-2.599584
H	0.000299	-1.330228	-1.416888
H	1.564985	0.744043	2.786313
H	-0.757476	-0.022224	2.594029
H	3.916250	0.531624	2.940156
H	3.446579	2.114839	2.335004
H	5.064821	1.497525	2.020311
H	-5.907712	-2.035874	0.708577
H	-5.532321	-0.417171	1.308635
H	-2.433769	0.988595	-3.230220
H	-2.681782	1.972433	-1.784424
H	-5.257193	-2.168927	3.075526
H	-4.006706	-2.955616	2.111122
H	-3.743086	-1.332061	2.765752
H	-4.840832	0.220090	-3.083609
H	-4.696735	1.968446	-3.267426
H	-5.070784	1.289326	-1.689709

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	1.714970
S2	P3	1.914263
P3	O7	1.591402
P3	O6	1.589174
P3	O4	1.623366
O4	C12	1.369084
O5	C18	1.358772
O5	C10	1.347063
O6	C19	1.433891
O7	C20	1.434637
O8	C18	1.191297
C9	C14	1.398679
C9	C10	1.394079
C9	C11	1.449523
C10	C13	1.386588
C11	C17	1.492397
C11	C16	1.349077
C12	C13	1.380546
C12	C15	1.391328
C13	H23	1.081380
C14	H24	1.080894
C14	C15	1.377520
C15	H25	1.080480
C16	C18	1.467103
C17	H27	1.091129
C17	H26	1.091041
C17	H28	1.084934
C19	H30	1.092484
C19	H29	1.088973
C19	C21	1.511583
C20	H32	1.092095
C20	C22	1.511195
C20	H31	1.089130
C21	H34	1.089043
C21	H33	1.090222
C21	H35	1.089667
C22	H37	1.090273
C22	H36	1.089268
C22	H38	1.089954

Total SCF energy

	Value	Units
Total Energy	-2119.23206867	Eh
Nuclear Repulsion	2314.40748288	Eh
Electronic Energy	-4433.63955155	Eh
One Electron Energy	-7516.06194332	Eh
Two Electron Energy	3082.42239176	Eh
Potential Energy	-4232.57462793	Eh
Kinetic Energy	2113.34255926	Eh
Virial Ratio	2.00278682
Dispersion correction	-0.018678378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.91303	32.30941	-1.60362
y	0.00089	0.17136	0.17224
z	8.23100	-6.83878	1.39222
μ [Debye]			5.41561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23206867	Eh
Final Single Point Energy	-2119.25074705
Nuclear Repulsion	2314.40748288	Eh
Dispersion correction	-0.018678378	Eh

Report data

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