Isoxathion_CONF41_water

Title:	Isoxathion_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382718
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_CONF41_water
S	-1.779465	-0.842646	1.585485
P	-2.369408	-0.216893	-0.123589
O	-1.200053	-0.010735	-1.246522
O	-3.019335	1.224799	-0.238459
O	-3.423596	-1.116136	-0.901476
O	2.054274	-0.947757	-1.234658
N	0.759319	-1.105762	-1.613840
C	2.174235	0.094491	-0.396930
C	3.501548	0.409226	0.106294
C	0.115940	-0.155742	-1.005717
C	0.949801	0.651671	-0.207551
C	-4.204325	1.560164	0.526197
C	-3.508608	-2.548028	-0.745289
C	4.616681	-0.336799	-0.281137
C	3.664777	1.474451	0.993578
C	5.870461	-0.019852	0.216143
C	4.920815	1.785025	1.486140
C	-3.847620	2.395574	1.729037
C	-2.361359	-3.268245	-1.408487
C	6.027113	1.038318	1.100750
H	0.674237	1.500651	0.394261
H	-4.846077	2.109270	-0.160753
H	-4.740951	0.656517	0.823362
H	-3.567035	-2.790802	0.317181
H	-4.457826	-2.817628	-1.204197
H	4.516331	-1.164891	-0.969929
H	2.810670	2.063034	1.303162
H	-3.252399	1.833059	2.447575
H	-3.297920	3.292358	1.443746
H	-4.765779	2.709968	2.225573
H	-2.263092	-2.986767	-2.456695
H	-1.412776	-3.082047	-0.904196
H	-2.549362	-4.341150	-1.365973
H	6.728296	-0.603562	-0.089878
H	5.036156	2.611538	2.174404
H	7.007809	1.281471	1.487499

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	1.913252
P2	O3	1.634280
P2	O4	1.585584
P2	O5	1.589043
O3	C10	1.345679
O4	C12	1.449610
O5	C13	1.442892
O6	C8	1.342557
O6	N7	1.358548
N7	C10	1.298572
C8	C9	1.453978
C8	C11	1.358511
C9	C15	1.395930
C9	C14	1.396488
C10	C11	1.408655
C11	H21	1.076513
C12	H22	1.088698
C12	H23	1.092178
C12	C18	1.507306
C13	H24	1.091419
C13	C19	1.508219
C13	H25	1.088253
C14	C16	1.385535
C14	H26	1.081777
C15	H27	1.082484
C15	C17	1.384451
C16	H34	1.081780
C16	C20	1.388090
C17	H35	1.081728
C17	C20	1.389242
C18	H29	1.089854
C18	H28	1.089499
C18	H30	1.090141
C19	H32	1.090316
C19	H31	1.089783
C19	H33	1.090082
C20	H36	1.081879

Solvation input


CPCM Dielectric	-0.02677414Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37746770	Eh
Nuclear Repulsion	1867.61626092	Eh
Electronic Energy	-3467.99372862	Eh
One Electron Energy	-5909.36816262	Eh
Two Electron Energy	2441.37443400	Eh
Potential Energy	-3195.65656461	Eh
Kinetic Energy	1595.27909692	Eh
Virial Ratio	2.00319591
Dispersion correction	-0.015596742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.66162	5.15912	-0.50250
y	1.60787	-0.57525	1.03262
z	5.24899	-4.31876	0.93023
μ [Debye]			3.75647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.3774677	Eh
Final Single Point Energy	-1600.39306444
CPCM Dielectric	-0.02677414	Eh
Nuclear Repulsion	1867.61626092	Eh
Dispersion correction	-0.015596742	Eh

Report data

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