Isoxathion_CONF85_octanol

Title:	Isoxathion_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382766
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_CONF85_octanol
S	-3.735823	0.414368	1.698976
P	-2.331884	0.066264	0.447067
O	-0.892376	0.090537	1.217543
O	-2.065151	1.114408	-0.713075
O	-2.369732	-1.300100	-0.360383
O	1.880055	-1.084459	-0.373982
N	0.573688	-1.205739	-0.019991
C	2.386838	0.065028	0.088780
C	3.790418	0.343258	-0.173005
C	0.305457	-0.121233	0.641694
C	1.413287	0.742402	0.751850
C	-3.129060	1.852865	-1.352363
C	-2.588995	-2.571556	0.290279
C	4.357392	1.526437	0.304144
C	4.585843	-0.558409	-0.882540
C	5.695345	1.799874	0.078307
C	5.924507	-0.278119	-1.104214
C	-3.946298	0.997442	-2.287318
C	-3.996959	-3.051430	0.046445
C	6.483737	0.898344	-0.625125
H	1.462144	1.696032	1.249264
H	-3.756326	2.313162	-0.586186
H	-2.622903	2.650020	-1.893982
H	-1.856306	-3.251510	-0.142183
H	-2.379034	-2.499752	1.359953
H	3.755645	2.237079	0.856498
H	4.170475	-1.482155	-1.263116
H	-4.521339	0.237171	-1.757338
H	-4.657851	1.635673	-2.812800
H	-3.320926	0.507528	-3.033668
H	-4.730896	-2.388596	0.504905
H	-4.212924	-3.128577	-1.019786
H	-4.118427	-4.042690	0.484735
H	6.124269	2.719226	0.454676
H	6.533052	-0.984864	-1.652949
H	7.530558	1.111935	-0.797784

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	1.912981
P2	O3	1.632913
P2	O5	1.587564
P2	O4	1.586090
O3	C10	1.345828
O4	C12	1.444268
O5	C13	1.445004
O6	N7	1.358901
O6	C8	1.338767
N7	C10	1.298433
C8	C9	1.454641
C8	C11	1.358786
C9	C14	1.396081
C9	C15	1.396118
C10	C11	1.409002
C11	H21	1.076670
C12	H22	1.091954
C12	H23	1.088578
C12	C18	1.507902
C13	H25	1.092448
C13	C19	1.507348
C13	H24	1.089125
C14	C16	1.384156
C14	H26	1.082685
C15	C17	1.385541
C15	H27	1.081978
C16	H34	1.082052
C16	C20	1.388933
C17	H35	1.082093
C17	C20	1.387923
C18	H28	1.090671
C18	H30	1.090020
C18	H29	1.090769
C19	H32	1.090615
C19	H31	1.090045
C19	H33	1.090619
C20	H36	1.082251

Solvation input


CPCM Dielectric	-0.02272534Eh
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	-1600.38635597	Eh
Nuclear Repulsion	1854.38981847	Eh
Electronic Energy	-3454.77617444	Eh
One Electron Energy	-5882.82480314	Eh
Two Electron Energy	2428.04862870	Eh
Potential Energy	-3195.66501776	Eh
Kinetic Energy	1595.27866179	Eh
Virial Ratio	2.00320176
Dispersion correction	-0.015319411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.49355	5.77596	1.28241
y	-2.44878	3.10672	0.65795
z	-10.03893	9.06535	-0.97358
μ [Debye]			4.42108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38635597	Eh
Final Single Point Energy	-1600.40167538
CPCM Dielectric	-0.02272534	Eh
Nuclear Repulsion	1854.38981847	Eh
Dispersion correction	-0.015319411	Eh

Report data

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