Phosalone_CONF92_gas

Title:	Phosalone_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381442
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF92_gas
Cl	5.533497	1.169634	-2.324927
S	-0.613912	-1.896100	0.335394
S	-3.301476	-0.531091	1.937657
P	-2.384472	-0.778264	0.271272
O	1.452399	2.243513	0.602146
O	-3.167314	-1.578043	-0.874758
O	-1.894517	0.535851	-0.491420
O	-0.326021	1.889787	1.948849
N	0.989712	0.154851	1.146350
C	2.085583	0.117173	0.305053
C	0.272701	-0.974127	1.640633
C	2.360269	1.439698	-0.007573
C	0.583846	1.461785	1.312003
C	2.859522	-0.904666	-0.198991
C	3.406855	1.814831	-0.810264
C	3.929832	-0.553045	-1.018020
C	4.192620	0.777227	-1.309846
C	-4.223625	-2.504165	-0.590155
C	-2.695544	1.732822	-0.480515
C	-3.710559	-3.816711	-0.043666
C	-1.971560	2.784262	-1.283316
H	0.963299	-1.687185	2.091277
H	-0.434288	-0.650578	2.405347
H	2.653600	-1.944179	0.014404
H	3.612372	2.849674	-1.042682
H	4.561558	-1.324824	-1.433585
H	-4.932359	-2.048254	0.104377
H	-4.728489	-2.649465	-1.544716
H	-3.674695	1.518473	-0.916682
H	-2.843688	2.054573	0.551082
H	-3.258914	-3.689994	0.940054
H	-4.541646	-4.514730	0.061271
H	-2.974845	-4.267712	-0.709139
H	-1.809568	2.463104	-2.311614
H	-2.569846	3.695018	-1.305023
H	-1.009200	3.032236	-0.838440

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	C17	1.726941
S2	C11	1.827503
S2	P4	2.094887
S3	P4	1.918028
P4	O6	1.601834
P4	O7	1.596450
O5	C12	1.357241
O5	C13	1.367253
O6	C18	1.433351
O7	C19	1.440313
O8	C13	1.190217
N9	C13	1.378494
N9	C10	1.382076
N9	C11	1.425837
C10	C14	1.377388
C10	C12	1.386456
C11	H22	1.090164
C11	H23	1.090553
C12	C15	1.371269
C14	C16	1.392842
C14	H24	1.080985
C15	C17	1.394142
C15	H25	1.080350
C16	H26	1.080470
C16	C17	1.387027
C18	C20	1.511510
C18	H28	1.089581
C18	H27	1.092032
C19	H30	1.090717
C19	C21	1.508035
C19	H29	1.093126
C20	H31	1.089837
C20	H32	1.090389
C20	H33	1.089739
C21	H36	1.088826
C21	H34	1.089395
C21	H35	1.089905

Total SCF energy

	Value	Units
Total Energy	-2420.14094684	Eh
Nuclear Repulsion	2423.45046144	Eh
Electronic Energy	-4843.59140828	Eh
One Electron Energy	-8152.81388853	Eh
Two Electron Energy	3309.22248024	Eh
Potential Energy	-4834.16439066	Eh
Kinetic Energy	2414.02344382	Eh
Virial Ratio	2.00253415
Dispersion correction	-0.020195783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.30190	25.34973	0.04783
y	-7.49357	6.47541	-1.01816
z	-0.85643	0.22346	-0.63297
μ [Debye]			3.04973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.14094684	Eh
Final Single Point Energy	-2420.16114263
Nuclear Repulsion	2423.45046144	Eh
Dispersion correction	-0.020195783	Eh

Report data

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