Isoxathion_CONF93_gas

Title:	Isoxathion_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382823
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_CONF93_gas
S	-1.953750	-0.215163	2.028381
P	-2.184163	0.090138	0.150194
O	-1.188229	1.177944	-0.530720
O	-3.580653	0.688342	-0.310476
O	-1.971986	-1.144013	-0.822857
O	2.009740	0.939110	-1.614888
N	0.684850	1.146105	-1.816731
C	2.251016	0.642417	-0.335413
C	3.629571	0.383167	0.051855
C	0.139644	0.981672	-0.651852
C	1.078865	0.654140	0.352322
C	-4.290193	1.660156	0.474688
C	-2.285705	-2.491011	-0.448596
C	4.646842	0.321930	-0.900837
C	3.945929	0.188335	1.395974
C	5.951134	0.069639	-0.509926
C	5.250489	-0.063730	1.780714
C	-5.477719	1.019846	1.151103
C	-3.774736	-2.752260	-0.444011
C	6.258283	-0.123936	0.828554
H	0.890300	0.462374	1.393536
H	-3.629474	2.115841	1.215764
H	-4.598459	2.439819	-0.221692
H	-1.782704	-3.108523	-1.191304
H	-1.847664	-2.707942	0.528445
H	4.423892	0.468463	-1.948789
H	3.169297	0.239283	2.148079
H	-6.138254	0.545289	0.425942
H	-5.155635	0.273074	1.876079
H	-6.051643	1.779456	1.682543
H	-4.228054	-2.483712	-1.397311
H	-3.955669	-3.813128	-0.269831
H	-4.278241	-2.198247	0.348197
H	6.731782	0.023434	-1.257466
H	5.481602	-0.210031	2.827292
H	7.278851	-0.320138	1.129012

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	1.916738
P2	O3	1.624454
P2	O4	1.587529
P2	O5	1.585868
O3	C10	1.347755
O4	C12	1.436785
O5	C13	1.432793
O6	C8	1.335401
O6	N7	1.356068
N7	C10	1.296623
C8	C11	1.359064
C8	C9	1.455198
C9	C14	1.395067
C9	C15	1.394524
C10	C11	1.413428
C11	H21	1.075387
C12	C18	1.509222
C12	H23	1.089884
C12	H22	1.092425
C13	C19	1.511782
C13	H24	1.089012
C13	H25	1.092496
C14	H26	1.081380
C14	C16	1.384789
C15	C17	1.383271
C15	H27	1.082319
C16	H34	1.081833
C16	C20	1.386846
C17	H35	1.081731
C17	C20	1.387762
C18	H29	1.089494
C18	H30	1.090332
C18	H28	1.089665
C19	H33	1.089973
C19	H32	1.090191
C19	H31	1.089218
C20	H36	1.081818

Total SCF energy

	Value	Units
Total Energy	-1600.36844598	Eh
Nuclear Repulsion	1860.94171436	Eh
Electronic Energy	-3461.31016034	Eh
One Electron Energy	-5894.82335761	Eh
Two Electron Energy	2433.51319728	Eh
Potential Energy	-3195.69011341	Eh
Kinetic Energy	1595.32166743	Eh
Virial Ratio	2.00316349
Dispersion correction	-0.015309584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.80612	10.68226	-0.12387
y	-7.84733	7.21246	-0.63487
z	5.13701	-4.44908	0.68792
μ [Debye]			2.40015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36844598	Eh
Final Single Point Energy	-1600.38375556
Nuclear Repulsion	1860.94171436	Eh
Dispersion correction	-0.015309584	Eh

Report data

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