Isoxathion_CONF31_gas

Title:	Isoxathion_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382843
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_CONF31_gas
S	-2.172072	-0.107472	2.009112
P	-2.373793	-0.157569	0.105098
O	-1.438384	0.851147	-0.755721
O	-3.798932	0.236999	-0.468803
O	-2.034330	-1.519160	-0.635860
O	1.826517	1.178863	-1.562394
N	0.501483	1.362740	-1.792953
C	2.016851	0.496173	-0.432926
C	3.385578	0.196552	-0.040426
C	-0.095285	0.795133	-0.791078
C	0.811378	0.216619	0.128301
C	-4.663242	1.180511	0.180844
C	-2.266571	-2.814553	-0.068779
C	3.627021	-0.549153	1.113013
C	4.467805	0.635311	-0.803426
C	4.921049	-0.853550	1.494645
C	5.761343	0.327268	-0.416881
C	-4.165046	2.602860	0.064946
C	-1.069369	-3.689472	-0.349436
C	5.993674	-0.417372	0.729600
H	0.591188	-0.290293	1.050940
H	-5.623444	1.060908	-0.318844
H	-4.785981	0.895891	1.228388
H	-2.439290	-2.728402	1.006789
H	-3.170177	-3.221004	-0.526380
H	2.799094	-0.896272	1.717500
H	4.303937	1.216347	-1.700523
H	-3.979711	2.878465	-0.972243
H	-4.918500	3.281018	0.466497
H	-3.248826	2.756676	0.634349
H	-0.879876	-3.776228	-1.418648
H	-0.172902	-3.294561	0.127429
H	-1.248385	-4.690483	0.043236
H	5.092757	-1.433818	2.391256
H	6.592918	0.671818	-1.016805
H	7.006074	-0.655907	1.027033

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	1.915325
P2	O4	1.586212
P2	O5	1.586879
P2	O3	1.622808
O3	C10	1.344731
O4	C12	1.435022
O5	C13	1.433025
O6	N7	1.357455
O6	C8	1.333413
N7	C10	1.296944
C8	C11	1.358783
C8	C9	1.455075
C9	C14	1.394558
C9	C15	1.394953
C10	C11	1.414911
C11	H21	1.075503
C12	H23	1.092438
C12	C18	1.511525
C12	H22	1.089027
C13	H24	1.092749
C13	C19	1.509153
C13	H25	1.091378
C14	C16	1.383043
C14	H26	1.082294
C15	C17	1.384756
C15	H27	1.081313
C16	H34	1.081714
C16	C20	1.387829
C17	H35	1.081730
C17	C20	1.386681
C18	H28	1.089068
C18	H30	1.089651
C18	H29	1.090337
C19	H32	1.089499
C19	H31	1.089334
C19	H33	1.090074
C20	H36	1.081813

Total SCF energy

	Value	Units
Total Energy	-1600.36896703	Eh
Nuclear Repulsion	1874.59800140	Eh
Electronic Energy	-3474.96696843	Eh
One Electron Energy	-5922.01076993	Eh
Two Electron Energy	2447.04380151	Eh
Potential Energy	-3195.69669402	Eh
Kinetic Energy	1595.32772700	Eh
Virial Ratio	2.00316000
Dispersion correction	-0.015314465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.61159	1.61568	0.00409
y	-7.19030	6.20087	-0.98943
z	3.23873	-2.63507	0.60367
μ [Debye]			2.94608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36896703	Eh
Final Single Point Energy	-1600.38428149
Nuclear Repulsion	1874.5980014	Eh
Dispersion correction	-0.015314465	Eh

Report data

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