Coumaphos_CONF133_gas

Title:	Coumaphos_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385619
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_CONF133_gas
Cl	5.821173	1.077559	0.400570
S	-2.671316	-1.418393	1.573892
P	-2.944421	-0.581295	-0.128819
O	-1.789758	-0.847402	-1.247841
O	2.456819	-0.890291	0.794435
O	-4.215414	-1.024511	-0.968061
O	-3.073020	1.002309	-0.158960
O	4.386909	-1.011140	1.837282
C	2.055208	0.691697	-0.949854
C	1.633179	-0.347565	-0.121899
C	3.413800	1.179711	-0.818474
C	-0.527535	-0.341957	-1.114334
C	0.353303	-0.877205	-0.195101
C	1.133234	1.202276	-1.869923
C	-0.147944	0.703520	-1.951689
C	4.196717	0.606301	0.118924
C	3.872197	2.279537	-1.717239
C	3.736709	-0.479346	0.992742
C	-4.659252	-2.391659	-0.989080
C	-3.005076	1.825844	1.015572
C	-5.869185	-2.568045	-0.103559
C	-1.578397	2.179668	1.363009
H	0.060561	-1.688587	0.457146
H	1.422036	2.007766	-2.530544
H	-0.855959	1.104961	-2.662932
H	4.907240	2.551768	-1.539450
H	3.260065	3.171467	-1.573944
H	3.776615	1.983053	-2.762986
H	-3.857407	-3.064850	-0.676576
H	-4.890011	-2.612742	-2.031032
H	-3.493116	1.323197	1.852810
H	-3.584481	2.714943	0.769343
H	-6.679972	-1.904345	-0.402203
H	-6.229691	-3.594526	-0.176455
H	-5.619774	-2.371874	0.938586
H	-1.067066	2.648576	0.522635
H	-1.014799	1.297150	1.665009
H	-1.570592	2.880643	2.198250

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	1.714720
S2	P3	1.916910
P3	O4	1.629807
P3	O7	1.589103
P3	O6	1.586251
O4	C12	1.366201
O5	C18	1.358794
O5	C10	1.346329
O6	C19	1.437542
O7	C20	1.436089
O8	C18	1.191139
C9	C10	1.394160
C9	C11	1.449548
C9	C14	1.399019
C10	C13	1.387069
C11	C17	1.492489
C11	C16	1.349249
C12	C15	1.392219
C12	C13	1.381070
C13	H23	1.081418
C14	C15	1.377266
C14	H24	1.081037
C15	H25	1.080882
C16	C18	1.467581
C17	H27	1.091228
C17	H28	1.091158
C17	H26	1.084911
C19	H30	1.089858
C19	H29	1.092612
C19	C21	1.509701
C20	C22	1.510403
C20	H31	1.091698
C20	H32	1.089420
C21	H33	1.089524
C21	H35	1.089383
C21	H34	1.090386
C22	H38	1.090438
C22	H37	1.089809
C22	H36	1.089753

Total SCF energy

	Value	Units
Total Energy	-2119.23012195	Eh
Nuclear Repulsion	2332.75091582	Eh
Electronic Energy	-4451.98103776	Eh
One Electron Energy	-7552.66694298	Eh
Two Electron Energy	3100.68590522	Eh
Potential Energy	-4232.56162767	Eh
Kinetic Energy	2113.33150572	Eh
Virial Ratio	2.00279115
Dispersion correction	-0.019506292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.83169	28.37142	-1.46028
y	5.79683	-4.43454	1.36229
z	-5.43442	3.77226	-1.66216
μ [Debye]			6.60430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23012195	Eh
Final Single Point Energy	-2119.24962824
Nuclear Repulsion	2332.75091582	Eh
Dispersion correction	-0.019506292	Eh

Report data

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