Coumaphos_CONF71_gas

Title:	Coumaphos_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385593
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_CONF71_gas
Cl	5.733451	-0.668255	0.080974
S	-3.054695	-0.804353	1.696636
P	-3.191116	0.080300	0.003632
O	-2.055326	1.208746	-0.298848
O	2.149054	0.059477	1.487213
O	-3.116705	-0.822793	-1.304634
O	-4.493693	0.942759	-0.277943
O	4.061886	-0.432936	2.451750
C	1.942373	0.252519	-0.885043
C	1.396331	0.302144	0.397107
C	3.350057	-0.060592	-1.032634
C	-0.743644	0.865704	-0.474938
C	0.060031	0.603701	0.617545
C	1.093535	0.521430	-1.963932
C	-0.237120	0.820169	-1.771039
C	4.060916	-0.290174	0.090382
C	3.935624	-0.111343	-2.404548
C	3.474485	-0.236987	1.434512
C	-2.950553	-2.248193	-1.271613
C	-5.228918	1.582034	0.774954
C	-1.493396	-2.639701	-1.187076
C	-4.507662	2.780606	1.347934
H	-0.334468	0.636539	1.623987
H	1.481751	0.494693	-2.972554
H	-0.886651	1.029319	-2.609308
H	3.816508	0.849536	-2.907870
H	3.426038	-0.862718	-3.009948
H	4.993206	-0.353191	-2.391281
H	-3.402042	-2.605582	-2.196544
H	-3.512204	-2.669710	-0.435330
H	-5.449568	0.852164	1.557285
H	-6.169682	1.877619	0.312729
H	-1.404863	-3.724898	-1.248467
H	-0.914605	-2.206523	-2.002694
H	-1.052787	-2.323052	-0.241887
H	-4.236554	3.493449	0.570269
H	-3.604308	2.489700	1.883313
H	-5.160871	3.287492	2.058273

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	1.714762
S2	P3	1.915068
P3	O4	1.629387
P3	O7	1.587396
P3	O6	1.591438
O4	C12	1.367185
O5	C18	1.359204
O5	C10	1.346778
O6	C19	1.435431
O7	C20	1.434511
O8	C18	1.190886
C9	C14	1.398871
C9	C10	1.394465
C9	C11	1.449619
C10	C13	1.387526
C11	C17	1.492519
C11	C16	1.348775
C12	C13	1.381325
C12	C15	1.392307
C13	H23	1.081496
C14	H24	1.081085
C14	C15	1.377351
C15	H25	1.080893
C16	C18	1.467452
C17	H28	1.084964
C17	H27	1.091216
C17	H26	1.091242
C19	H29	1.089526
C19	C21	1.511202
C19	H30	1.092015
C20	C22	1.511652
C20	H31	1.092446
C20	H32	1.089064
C21	H33	1.090532
C21	H35	1.089856
C21	H34	1.089897
C22	H37	1.089635
C22	H38	1.090044
C22	H36	1.089223

Total SCF energy

	Value	Units
Total Energy	-2119.23042902	Eh
Nuclear Repulsion	2344.08207547	Eh
Electronic Energy	-4463.31250449	Eh
One Electron Energy	-7575.31257962	Eh
Two Electron Energy	3112.00007514	Eh
Potential Energy	-4232.55849337	Eh
Kinetic Energy	2113.32806435	Eh
Virial Ratio	2.00279292
Dispersion correction	-0.019949241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.07265	23.84874	-1.22391
y	1.31330	-1.03347	0.27983
z	-11.47517	9.22683	-2.24834
μ [Debye]			6.54546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23042902	Eh
Final Single Point Energy	-2119.25037826
Nuclear Repulsion	2344.08207547	Eh
Dispersion correction	-0.019949241	Eh

Report data

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