Isoxathion_CONF23_gas

Title:	Isoxathion_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382848
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_CONF23_gas
S	-2.394688	0.450480	2.071521
P	-2.486773	-0.134119	0.266081
O	-1.214888	0.319554	-0.687212
O	-3.651605	0.444175	-0.656997
O	-2.608593	-1.697233	0.069233
O	1.753359	-1.124935	0.139213
N	0.404997	-1.179386	0.001204
C	2.208709	0.084657	-0.195739
C	3.643637	0.312963	-0.114946
C	0.056998	0.003123	-0.406150
C	1.161125	0.869953	-0.558398
C	-4.273646	1.709575	-0.408026
C	-2.615175	-2.357253	-1.206582
C	4.469032	-0.547570	0.608743
C	4.209430	1.403434	-0.774042
C	5.832775	-0.315484	0.668051
C	5.572736	1.630556	-0.711413
C	-3.389028	2.877556	-0.781046
C	-1.979302	-3.715734	-1.042806
C	6.389242	0.771231	0.009961
H	1.154698	1.902567	-0.859263
H	-5.179485	1.698538	-1.013052
H	-4.567753	1.768384	0.642258
H	-3.651318	-2.437092	-1.541666
H	-2.069319	-1.772452	-1.950472
H	4.048201	-1.395328	1.131953
H	3.583336	2.069293	-1.353908
H	-3.043026	2.803297	-1.811390
H	-3.953600	3.804908	-0.680334
H	-2.522092	2.947293	-0.124457
H	-1.998218	-4.243633	-1.996665
H	-0.943687	-3.618100	-0.721676
H	-2.515611	-4.320945	-0.312732
H	6.463785	-0.987362	1.234259
H	5.999971	2.476906	-1.232241
H	7.455623	0.947139	0.056916

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	1.899960
P2	O4	1.594782
P2	O3	1.652960
P2	O5	1.580163
O3	C10	1.340455
O4	C12	1.431838
O5	C13	1.436445
O6	C8	1.335159
O6	N7	1.356500
N7	C10	1.298217
C8	C9	1.455221
C8	C11	1.358545
C9	C15	1.394151
C9	C14	1.394819
C10	C11	1.411974
C11	H21	1.075571
C12	H23	1.092270
C12	C18	1.511910
C12	H22	1.089368
C13	C19	1.508850
C13	H25	1.092393
C13	H24	1.091901
C14	C16	1.384621
C14	H26	1.081453
C15	C17	1.383514
C15	H27	1.082408
C16	H34	1.081751
C16	C20	1.386971
C17	C20	1.387625
C17	H35	1.081712
C18	H28	1.089422
C18	H29	1.090351
C18	H30	1.089748
C19	H32	1.088648
C19	H33	1.089457
C19	H31	1.090359
C20	H36	1.081812

Total SCF energy

	Value	Units
Total Energy	-1600.36731776	Eh
Nuclear Repulsion	1865.23968478	Eh
Electronic Energy	-3465.60700254	Eh
One Electron Energy	-5903.76973214	Eh
Two Electron Energy	2438.16272960	Eh
Potential Energy	-3195.68554966	Eh
Kinetic Energy	1595.31823190	Eh
Virial Ratio	2.00316494
Dispersion correction	-0.015510723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06597	0.72034	0.65437
y	1.82641	-1.06342	0.76299
z	-9.60319	8.15370	-1.44949
μ [Debye]			4.48350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36731776	Eh
Final Single Point Energy	-1600.38282849
Nuclear Repulsion	1865.23968478	Eh
Dispersion correction	-0.015510723	Eh

Report data

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