Isoxathion_CONF76_water

Title:	Isoxathion_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382703
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_CONF76_water
S	-1.370520	-2.044352	1.422571
P	-2.080526	-0.931273	0.039336
O	-1.047936	-0.487892	-1.151653
O	-2.647888	0.438089	0.605235
O	-3.158377	-1.548569	-0.950933
O	1.600857	1.619829	-0.938841
N	0.307779	1.343980	-1.254158
C	2.188995	0.545680	-0.389420
C	3.584442	0.657821	0.003795
C	0.134342	0.107299	-0.897115
C	1.289893	-0.471476	-0.336387
C	-3.407591	1.376194	-0.203968
C	-4.139885	-2.513403	-0.508526
C	4.323786	1.811311	-0.264295
C	4.197570	-0.411927	0.658714
C	5.653954	1.886276	0.117156
C	5.527100	-0.330207	1.034994
C	-2.914324	2.772672	0.064656
C	-5.195443	-1.902345	0.378087
C	6.259318	0.819420	0.766899
H	1.424528	-1.475923	0.024634
H	-3.322013	1.137006	-1.264615
H	-4.452814	1.262255	0.082674
H	-4.576339	-2.897971	-1.427873
H	-3.628261	-3.336353	-0.006525
H	3.873350	2.653527	-0.772239
H	3.636323	-1.311711	0.876134
H	-1.881303	2.898905	-0.257228
H	-3.529043	3.476208	-0.497189
H	-2.989922	3.033140	1.120136
H	-4.792042	-1.574091	1.336665
H	-5.686471	-1.057920	-0.105298
H	-5.955182	-2.656386	0.584774
H	6.219407	2.783659	-0.095597
H	5.991588	-1.165103	1.542300
H	7.298095	0.882649	1.062652

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	1.912170
P2	O3	1.637463
P2	O4	1.586598
P2	O5	1.588537
O3	C10	1.347896
O4	C12	1.453272
O5	C13	1.445679
O6	N7	1.359253
O6	C8	1.342224
N7	C10	1.298823
C8	C9	1.454120
C8	C11	1.358603
C9	C14	1.396081
C9	C15	1.396140
C10	C11	1.408792
C11	H21	1.075814
C12	C18	1.505198
C12	H22	1.090645
C12	H23	1.089788
C13	H25	1.091334
C13	H24	1.087926
C13	C19	1.507872
C14	H26	1.081771
C14	C16	1.385811
C15	C17	1.384166
C15	H27	1.082534
C16	H34	1.081803
C16	C20	1.388097
C17	H35	1.081739
C17	C20	1.389122
C18	H30	1.089769
C18	H28	1.089347
C18	H29	1.090189
C19	H31	1.090575
C19	H33	1.090184
C19	H32	1.089873
C20	H36	1.081908

Solvation input


CPCM Dielectric	-0.02632131Eh
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	-1600.37759384	Eh
Nuclear Repulsion	1864.68645844	Eh
Electronic Energy	-3465.06405228	Eh
One Electron Energy	-5903.35536935	Eh
Two Electron Energy	2438.29131706	Eh
Potential Energy	-3195.64826762	Eh
Kinetic Energy	1595.27067378	Eh
Virial Ratio	2.00320129
Dispersion correction	-0.016003948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.21778	9.74619	-0.47159
y	4.30530	-4.55610	-0.25080
z	2.05619	-2.19212	-0.13593
μ [Debye]			1.40094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37759384	Eh
Final Single Point Energy	-1600.39359779
CPCM Dielectric	-0.02632131	Eh
Nuclear Repulsion	1864.68645844	Eh
Dispersion correction	-0.016003948	Eh

Report data

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