Isoxathion_CONF77_gas

Title:	Isoxathion_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382828
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Isoxathion_CONF77_gas
S	-1.425725	-2.303543	1.075616
P	-2.093266	-0.982057	-0.122681
O	-1.077905	-0.444276	-1.285169
O	-2.560806	0.345263	0.616603
O	-3.257651	-1.401913	-1.127377
O	1.487070	1.707693	-0.748659
N	0.210194	1.435503	-1.115391
C	2.111929	0.589822	-0.363756
C	3.505084	0.689792	0.041160
C	0.079668	0.154955	-0.950258
C	1.254114	-0.457932	-0.466802
C	-3.200018	1.441222	-0.065015
C	-4.178979	-2.454794	-0.817169
C	4.109529	-0.383090	0.695296
C	4.254832	1.835204	-0.224873
C	5.439823	-0.316705	1.067782
C	5.585894	1.896478	0.151638
C	-2.757351	2.731684	0.578171
C	-5.181835	-2.054742	0.241830
C	6.183280	0.823168	0.795555
H	1.411659	-1.499776	-0.253222
H	-2.947676	1.444667	-1.127472
H	-4.280013	1.303180	0.022690
H	-4.675216	-2.677341	-1.760949
H	-3.624200	-3.342718	-0.506239
H	3.533917	-1.270555	0.925157
H	3.804430	2.676623	-0.733527
H	-1.687304	2.882586	0.443816
H	-3.277752	3.566934	0.108726
H	-2.986846	2.746982	1.643233
H	-5.720568	-1.149413	-0.038373
H	-5.914348	-2.852247	0.368470
H	-4.702546	-1.893133	1.207594
H	5.896223	-1.155653	1.575723
H	6.160225	2.787844	-0.062765
H	7.223656	0.875298	1.087188

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.904692
P2	O3	1.634486
P2	O4	1.589627
P2	O5	1.594204
O3	C10	1.345815
O4	C12	1.440250
O5	C13	1.433050
O6	N7	1.356094
O6	C8	1.337249
N7	C10	1.297732
C8	C9	1.454246
C8	C11	1.358033
C9	C15	1.394584
C9	C14	1.394390
C10	C11	1.410207
C11	H21	1.075117
C12	H22	1.092018
C12	H23	1.092308
C12	C18	1.508289
C13	H25	1.092184
C13	H24	1.089265
C13	C19	1.512363
C14	C16	1.383053
C14	H26	1.082478
C15	H27	1.081470
C15	C17	1.384645
C16	H34	1.081730
C16	C20	1.387857
C17	H35	1.081831
C17	C20	1.386901
C18	H28	1.088955
C18	H30	1.089614
C18	H29	1.090339
C19	H31	1.090123
C19	H33	1.090200
C19	H32	1.090242
C20	H36	1.081735

Total SCF energy

	Value	Units
Total Energy	-1600.36834418	Eh
Nuclear Repulsion	1871.64828092	Eh
Electronic Energy	-3472.01662510	Eh
One Electron Energy	-5916.36565675	Eh
Two Electron Energy	2444.34903165	Eh
Potential Energy	-3195.69513875	Eh
Kinetic Energy	1595.32679456	Eh
Virial Ratio	2.00316020
Dispersion correction	-0.016021264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.25364	9.13131	-0.12233
y	4.34963	-4.33551	0.01412
z	3.41121	-3.48256	-0.07134
μ [Debye]			0.36175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36834418	Eh
Final Single Point Energy	-1600.38436545
Nuclear Repulsion	1871.64828092	Eh
Dispersion correction	-0.016021264	Eh

Report data

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