Isoxathion_CONF101_octanol

Title:	Isoxathion_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382817
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_CONF101_octanol
S	-2.046885	-0.301303	1.859232
P	-2.271292	-0.010001	-0.019939
O	-1.269390	1.097940	-0.680093
O	-3.659230	0.558484	-0.526211
O	-2.007011	-1.219679	-1.007364
O	1.979677	1.994483	-0.421146
N	0.663172	2.265373	-0.623330
C	2.153873	0.694559	-0.160199
C	3.507874	0.218666	0.077030
C	0.059048	1.124153	-0.487062
C	0.948271	0.068625	-0.188102
C	-4.457414	1.484791	0.246096
C	-2.543010	-2.540565	-0.770596
C	3.703212	-1.080367	0.549338
C	4.615787	1.033536	-0.162949
C	4.983447	-1.555994	0.774506
C	5.894527	0.550280	0.064505
C	-5.623698	0.771560	0.878547
C	-1.438631	-3.488983	-0.382783
C	6.083015	-0.742988	0.532213
H	0.733693	-0.975782	-0.040498
H	-3.844324	1.981042	1.000672
H	-4.790858	2.243026	-0.461090
H	-3.320859	-2.511070	-0.004312
H	-3.014414	-2.840669	-1.705794
H	2.854004	-1.721373	0.749257
H	4.490713	2.042047	-0.534763
H	-5.292217	0.026969	1.602552
H	-6.244176	1.497883	1.404737
H	-6.246022	0.280121	0.130196
H	-0.993805	-3.216716	0.574367
H	-1.848879	-4.494974	-0.287475
H	-0.654847	-3.519574	-1.140128
H	5.122759	-2.563887	1.142845
H	6.747410	1.188033	-0.127233
H	7.083405	-1.115779	0.709849

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	1.914810
P2	O5	1.583721
P2	O4	1.582990
P2	O3	1.633139
O3	C10	1.342645
O4	C12	1.446237
O5	C13	1.445024
O6	N7	1.359208
O6	C8	1.337251
N7	C10	1.298429
C8	C9	1.454672
C8	C11	1.358694
C9	C15	1.396092
C9	C14	1.395965
C10	C11	1.412173
C11	H21	1.076391
C12	C18	1.506291
C12	H22	1.091572
C12	H23	1.089136
C13	H25	1.089440
C13	C19	1.506502
C13	H24	1.092296
C14	C16	1.384169
C14	H26	1.082594
C15	C17	1.385802
C15	H27	1.082120
C16	H34	1.082095
C16	C20	1.388789
C17	H35	1.082082
C17	C20	1.388100
C18	H28	1.090174
C18	H29	1.090603
C18	H30	1.090334
C19	H33	1.090332
C19	H32	1.090598
C19	H31	1.090016
C20	H36	1.082270

Solvation input


CPCM Dielectric	-0.02418839Eh
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	-1600.38760673	Eh
Nuclear Repulsion	1863.71569436	Eh
Electronic Energy	-3464.10330109	Eh
One Electron Energy	-5900.91903633	Eh
Two Electron Energy	2436.81573524	Eh
Potential Energy	-3195.66872316	Eh
Kinetic Energy	1595.28111643	Eh
Virial Ratio	2.00320100
Dispersion correction	-0.015578542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.60984	6.32651	-0.28333
y	-13.02509	10.88789	-2.13720
z	1.71861	-1.82753	-0.10892
μ [Debye]			5.48686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38760673	Eh
Final Single Point Energy	-1600.40318527
CPCM Dielectric	-0.02418839	Eh
Nuclear Repulsion	1863.71569436	Eh
Dispersion correction	-0.015578542	Eh

Report data

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