Coumaphos_CONF24_gas

Title:	Coumaphos_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385611
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_CONF24_gas
Cl	5.922925	-0.087211	-0.460027
S	-4.855964	0.383475	0.641025
P	-3.092293	-0.157368	0.161152
O	-1.957512	0.724578	0.902796
O	2.126252	-0.992463	-0.810013
O	-2.612388	-1.622940	0.547139
O	-2.728224	-0.098450	-1.395137
O	3.955945	-1.898873	-1.621810
C	2.182229	0.930621	0.602061
C	1.483430	-0.069372	-0.069340
C	3.626227	0.964018	0.498175
C	-0.605628	0.732716	0.743347
C	0.101170	-0.182674	-0.015263
C	1.431244	1.842863	1.351217
C	0.060950	1.753729	1.423288
C	4.223515	0.011795	-0.248993
C	4.373286	2.034734	1.221381
C	3.478102	-1.036670	-0.952447
C	-3.458271	-2.762403	0.314964
C	-3.284978	0.889513	-2.272976
C	-4.079462	-3.229765	1.608604
C	-2.739851	2.275302	-2.010026
H	-0.370701	-0.990659	-0.553624
H	1.929608	2.636509	1.890219
H	-0.509210	2.460937	2.009297
H	4.190658	1.967877	2.295128
H	4.040952	3.021194	0.894720
H	5.444184	1.971301	1.059204
H	-2.815084	-3.527671	-0.119616
H	-4.233297	-2.524886	-0.418299
H	-4.373557	0.877692	-2.183325
H	-3.021179	0.550748	-3.273918
H	-3.317654	-3.471017	2.349004
H	-4.739245	-2.467717	2.020762
H	-4.669902	-4.128301	1.427829
H	-1.650383	2.287940	-2.036217
H	-3.073010	2.664271	-1.047775
H	-3.101212	2.957167	-2.780125

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	1.715323
S2	P3	1.906128
P3	O7	1.599391
P3	O6	1.589716
P3	O4	1.617279
O4	C12	1.361279
O5	C18	1.360052
O5	C10	1.346816
O6	C19	1.437984
O7	C20	1.434102
O8	C18	1.191543
C9	C11	1.448115
C9	C10	1.392510
C9	C14	1.399071
C10	C13	1.387950
C11	C17	1.492500
C11	C16	1.349719
C12	C13	1.383109
C12	C15	1.396107
C13	H23	1.079507
C14	C15	1.375080
C14	H24	1.081094
C15	H25	1.081033
C16	C18	1.466208
C17	H28	1.084964
C17	H27	1.090989
C17	H26	1.091217
C19	H30	1.093048
C19	H29	1.090039
C19	C21	1.509242
C20	H31	1.092328
C20	H32	1.089145
C20	C22	1.512190
C21	H33	1.089379
C21	H34	1.088993
C21	H35	1.090260
C22	H36	1.089856
C22	H37	1.090054
C22	H38	1.090217

Total SCF energy

	Value	Units
Total Energy	-2119.23049852	Eh
Nuclear Repulsion	2316.52809975	Eh
Electronic Energy	-4435.75859827	Eh
One Electron Energy	-7520.06422569	Eh
Two Electron Energy	3084.30562742	Eh
Potential Energy	-4232.55081037	Eh
Kinetic Energy	2113.32031185	Eh
Virial Ratio	2.00279664
Dispersion correction	-0.018803011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.08782	23.51891	-0.56890
y	4.33886	-3.25992	1.07894
z	1.89000	-1.51805	0.37194
μ [Debye]			3.24127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23049852	Eh
Final Single Point Energy	-2119.24930153
Nuclear Repulsion	2316.52809975	Eh
Dispersion correction	-0.018803011	Eh

Report data

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