Isoxathion_CONF51_octanol

Title:	Isoxathion_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382781
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_CONF51_octanol
S	-4.011209	-0.148268	1.451008
P	-2.640153	-0.259594	0.123712
O	-1.194242	0.071345	0.829330
O	-2.715141	0.694574	-1.137425
O	-2.429520	-1.636876	-0.629007
O	1.519833	-0.106843	-1.232154
N	0.175948	-0.202608	-1.033205
C	2.138801	0.214267	-0.089917
C	3.585822	0.361410	-0.119377
C	0.003915	0.062073	0.226705
C	1.214448	0.338731	0.897171
C	-3.251819	2.031937	-1.082607
C	-2.670502	-2.911355	0.004063
C	4.263920	0.721771	1.046480
C	4.310661	0.150719	-1.293886
C	5.640040	0.870373	1.036266
C	5.688220	0.301042	-1.296496
C	-2.365372	2.989690	-0.325425
C	-1.654850	-3.243189	1.070295
C	6.356984	0.660796	-0.134726
H	1.353723	0.586038	1.935982
H	-3.342565	2.328847	-2.125732
H	-4.255431	1.998941	-0.654231
H	-3.684491	-2.924121	0.408680
H	-2.625845	-3.630584	-0.811441
H	3.718134	0.888847	1.966424
H	3.809356	-0.130656	-2.210698
H	-2.336570	2.772684	0.742718
H	-1.346675	2.987229	-0.713882
H	-2.763269	3.998315	-0.441168
H	-1.736736	-2.590968	1.940227
H	-1.832197	-4.263273	1.413464
H	-0.635496	-3.193701	0.686800
H	6.154401	1.151362	1.945938
H	6.240724	0.135620	-2.212180
H	7.432844	0.777985	-0.141386

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	1.911518
P2	O3	1.642582
P2	O5	1.583622
P2	O4	1.583201
O3	C10	1.341202
O4	C12	1.442071
O5	C13	1.443311
O6	N7	1.361903
O6	C8	1.338259
N7	C10	1.298855
C8	C11	1.358036
C8	C9	1.454781
C9	C14	1.396030
C9	C15	1.396157
C10	C11	1.411189
C11	H21	1.076887
C12	H23	1.091710
C12	H22	1.088347
C12	C18	1.508776
C13	H24	1.091811
C13	H25	1.088270
C13	C19	1.509475
C14	H26	1.082633
C14	C16	1.384158
C15	C17	1.385739
C15	H27	1.082138
C16	C20	1.388940
C16	H34	1.082139
C17	H35	1.082175
C17	C20	1.387940
C18	H28	1.090344
C18	H30	1.090432
C18	H29	1.090252
C19	H33	1.090229
C19	H31	1.090357
C19	H32	1.090774
C20	H36	1.082244

Solvation input


CPCM Dielectric	-0.02504438Eh
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	-1600.38738667	Eh
Nuclear Repulsion	1878.30298241	Eh
Electronic Energy	-3478.69036908	Eh
One Electron Energy	-5930.67628462	Eh
Two Electron Energy	2451.98591554	Eh
Potential Energy	-3195.67335465	Eh
Kinetic Energy	1595.28596799	Eh
Virial Ratio	2.00319781
Dispersion correction	-0.016053760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.36358	-4.51417	1.84942
y	1.04761	-0.72365	0.32395
z	1.33387	-0.87650	0.45737
μ [Debye]			4.91197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38738667	Eh
Final Single Point Energy	-1600.40344043
CPCM Dielectric	-0.02504438	Eh
Nuclear Repulsion	1878.30298241	Eh
Dispersion correction	-0.016053760	Eh

Report data

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