Coumaphos_CONF4_gas

Title:	Coumaphos_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385602
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_CONF4_gas
Cl	5.857033	0.927941	0.003359
S	-2.841997	0.838637	1.515796
P	-3.009451	-0.261698	-0.037457
O	-1.835770	-1.355906	-0.278422
O	2.004791	1.398632	-0.537213
O	-4.290957	-1.200455	-0.125270
O	-3.010891	0.450044	-1.461409
O	3.716278	2.763469	-0.727533
C	2.272545	-0.886992	0.099744
C	1.472339	0.190013	-0.274861
C	3.703253	-0.689800	0.206195
C	-0.498981	-1.138099	-0.151635
C	0.096326	0.082543	-0.408133
C	1.633571	-2.106883	0.345295
C	0.269044	-2.237556	0.228510
C	4.188221	0.538719	-0.071253
C	4.559438	-1.844529	0.608816
C	3.336160	1.664595	-0.467516
C	-4.981557	-1.675392	1.037401
C	-3.778140	1.646108	-1.680458
C	-4.231146	-2.780015	1.745564
C	-2.888230	2.866171	-1.656625
H	-0.468335	0.950313	-0.717777
H	2.215220	-2.969697	0.637976
H	-0.215092	-3.184072	0.424457
H	4.462578	-2.659921	-0.109744
H	4.250803	-2.228578	1.582151
H	5.608913	-1.576491	0.671920
H	-5.940078	-2.032195	0.663284
H	-5.170165	-0.840347	1.715805
H	-4.572121	1.738960	-0.935128
H	-4.252642	1.518117	-2.652997
H	-3.307081	-2.412859	2.191992
H	-4.849383	-3.177513	2.550697
H	-3.992712	-3.598533	1.067567
H	-2.090275	2.790354	-2.394750
H	-2.445497	3.008765	-0.671644
H	-3.476286	3.753678	-1.891164

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	1.715224
S2	P3	1.910857
P3	O7	1.591923
P3	O6	1.590985
P3	O4	1.622616
O4	C12	1.360338
O5	C18	1.359462
O5	C10	1.346512
O6	C19	1.433282
O7	C20	1.437784
O8	C18	1.191479
C9	C11	1.448151
C9	C14	1.398827
C9	C10	1.393054
C10	C13	1.386623
C11	C16	1.349604
C11	C17	1.492835
C12	C15	1.393979
C12	C13	1.382081
C13	H23	1.080623
C14	C15	1.375735
C14	H24	1.080937
C15	H25	1.081053
C16	C18	1.466502
C17	H28	1.085000
C17	H27	1.090931
C17	H26	1.091134
C19	H29	1.089052
C19	C21	1.511557
C19	H30	1.092294
C20	C22	1.510318
C20	H32	1.089663
C20	H31	1.092952
C21	H35	1.089267
C21	H33	1.089953
C21	H34	1.090165
C22	H37	1.089281
C22	H38	1.090178
C22	H36	1.089637

Total SCF energy

	Value	Units
Total Energy	-2119.23144170	Eh
Nuclear Repulsion	2318.66633012	Eh
Electronic Energy	-4437.89777182	Eh
One Electron Energy	-7524.59641397	Eh
Two Electron Energy	3086.69864215	Eh
Potential Energy	-4232.56331387	Eh
Kinetic Energy	2113.33187218	Eh
Virial Ratio	2.00279160
Dispersion correction	-0.018727075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.10015	26.66131	-1.43884
y	-11.14579	9.09123	-2.05457
z	2.13897	-1.99800	0.14097
μ [Debye]			6.38562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.2314417	Eh
Final Single Point Energy	-2119.25016877
Nuclear Repulsion	2318.66633012	Eh
Dispersion correction	-0.018727075	Eh

Report data

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