Isoxathion_CONF76_octanol

Title:	Isoxathion_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382769
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_octanol
S	-1.361069	-1.863812	1.465137
P	-2.121184	-0.790718	0.076850
O	-1.106562	-0.287048	-1.104905
O	-2.778280	0.538339	0.636675
O	-3.161122	-1.465336	-0.916745
O	1.628490	1.700867	-0.882094
N	0.321457	1.486492	-1.176742
C	2.185572	0.588093	-0.387435
C	3.586922	0.641406	-0.001790
C	0.104000	0.245726	-0.861225
C	1.250903	-0.397226	-0.351542
C	-3.546701	1.465118	-0.172303
C	-4.025356	-2.546985	-0.510093
C	4.352122	1.790204	-0.210973
C	4.175263	-0.471306	0.601588
C	5.679873	1.820713	0.183494
C	5.502173	-0.433329	0.993345
C	-2.921388	2.834504	-0.116212
C	-5.107641	-2.102177	0.441450
C	6.258303	0.713530	0.788098
H	1.353377	-1.417277	-0.025842
H	-3.624005	1.117693	-1.203567
H	-4.551864	1.472816	0.249046
H	-4.451472	-2.919991	-1.439663
H	-3.419978	-3.343770	-0.073733
H	3.921332	2.664793	-0.680291
H	3.595311	-1.369567	0.771840
H	-1.931982	2.843340	-0.572850
H	-3.552324	3.532890	-0.667551
H	-2.838731	3.198033	0.908231
H	-4.704948	-1.786970	1.404817
H	-5.700918	-1.288231	0.024228
H	-5.778174	-2.941862	0.627527
H	6.264118	2.716649	0.019328
H	5.946094	-1.300963	1.463587
H	7.294138	0.744031	1.099960

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	1.912236
P2	O3	1.636975
P2	O4	1.584794
P2	O5	1.588651
O3	C10	1.344875
O4	C12	1.450460
O5	C13	1.442994
O6	N7	1.356875
O6	C8	1.339139
N7	C10	1.298591
C8	C9	1.454423
C8	C11	1.358583
C9	C14	1.396075
C9	C15	1.395829
C10	C11	1.410160
C11	H21	1.075679
C12	C18	1.506446
C12	H22	1.090956
C12	H23	1.089930
C13	H25	1.091677
C13	H24	1.088489
C13	C19	1.508187
C14	H26	1.082010
C14	C16	1.385445
C15	C17	1.384054
C15	H27	1.082683
C16	H34	1.082125
C16	C20	1.387797
C17	H35	1.082119
C17	C20	1.388936
C18	H30	1.090169
C18	H28	1.089734
C18	H29	1.090779
C19	H32	1.090211
C19	H31	1.090685
C19	H33	1.090555
C20	H36	1.082193

Solvation input


CPCM Dielectric	-0.02219460Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.38601497	Eh
Nuclear Repulsion	1864.72908847	Eh
Electronic Energy	-3465.11510343	Eh
One Electron Energy	-5903.34006690	Eh
Two Electron Energy	2438.22496347	Eh
Potential Energy	-3195.66845176	Eh
Kinetic Energy	1595.28243680	Eh
Virial Ratio	2.00319917
Dispersion correction	-0.015896723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.85685	9.40367	-0.45318
y	2.75364	-3.20037	-0.44672
z	1.48800	-1.70762	-0.21961
μ [Debye]			1.71107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38601497	Eh
Final Single Point Energy	-1600.40191169
CPCM Dielectric	-0.0221946	Eh
Nuclear Repulsion	1864.72908847	Eh
Dispersion correction	-0.015896723	Eh

Report data

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