Isoxathion_CONF99_gas

Title:	Isoxathion_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382820
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_CONF99_gas
S	-1.658480	-0.022672	1.886602
P	-2.324731	-0.082018	0.097837
O	-1.210642	-0.285016	-1.073022
O	-3.015608	1.213407	-0.509837
O	-3.414744	-1.196939	-0.221030
O	2.011098	-1.303471	-0.844550
N	0.704240	-1.516615	-1.132840
C	2.191793	-0.066521	-0.370076
C	3.543390	0.328926	-0.004193
C	0.107745	-0.403531	-0.836409
C	0.995491	0.575140	-0.340064
C	-4.124596	1.833177	0.152073
C	-3.379799	-2.505101	0.366482
C	3.749003	1.508910	0.709587
C	4.643977	-0.455605	-0.349951
C	5.026729	1.899264	1.067874
C	5.920783	-0.060741	0.012610
C	-4.276297	3.234042	-0.388760
C	-2.380370	-3.413208	-0.312486
C	6.117859	1.114773	0.721238
H	0.766204	1.576649	-0.023078
H	-5.025323	1.243455	-0.032420
H	-3.947709	1.851950	1.231285
H	-3.169926	-2.417401	1.435466
H	-4.393341	-2.888044	0.252199
H	2.904359	2.120539	0.999645
H	4.507507	-1.373500	-0.905065
H	-4.448254	3.229311	-1.464384
H	-5.129618	3.717998	0.086042
H	-3.391504	3.835144	-0.183279
H	-2.548575	-3.455388	-1.387690
H	-1.350293	-3.101475	-0.142865
H	-2.487465	-4.422764	0.085075
H	5.170592	2.815190	1.625159
H	6.766984	-0.676920	-0.260826
H	7.117196	1.418156	1.003577

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	1.909736
P2	O3	1.628899
P2	O5	1.591494
P2	O4	1.588932
O3	C10	1.344684
O4	C12	1.432513
O5	C13	1.434461
O6	C8	1.337094
O6	N7	1.355145
N7	C10	1.297164
C8	C9	1.455013
C8	C11	1.357854
C9	C14	1.394317
C9	C15	1.395109
C10	C11	1.411470
C11	H21	1.075208
C12	H22	1.092300
C12	H23	1.093773
C12	C18	1.509283
C13	H24	1.092916
C13	H25	1.089483
C13	C19	1.511461
C14	H26	1.082427
C14	C16	1.383232
C15	C17	1.384775
C15	H27	1.081345
C16	H34	1.081750
C16	C20	1.387857
C17	H35	1.081896
C17	C20	1.386660
C18	H30	1.089222
C18	H28	1.089293
C18	H29	1.089866
C19	H33	1.090288
C19	H32	1.089499
C19	H31	1.089099
C20	H36	1.081865

Total SCF energy

	Value	Units
Total Energy	-1600.36905347	Eh
Nuclear Repulsion	1862.57841759	Eh
Electronic Energy	-3462.94747106	Eh
One Electron Energy	-5898.30520492	Eh
Two Electron Energy	2435.35773387	Eh
Potential Energy	-3195.69079558	Eh
Kinetic Energy	1595.32174211	Eh
Virial Ratio	2.00316382
Dispersion correction	-0.015181446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.24584	6.05717	-0.18867
y	3.43817	-2.66640	0.77177
z	1.41200	-1.15271	0.25929
μ [Debye]			2.12427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36905347	Eh
Final Single Point Energy	-1600.38423491
Nuclear Repulsion	1862.57841759	Eh
Dispersion correction	-0.015181446	Eh

Report data

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