Isoxathion_CONF129_octanol

Title:	Isoxathion_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382810
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_CONF129_octanol
S	-1.625823	-0.776249	2.147470
P	-2.169089	-0.284770	0.383493
O	-1.147840	-0.772793	-0.807073
O	-2.325817	1.273003	0.176049
O	-3.513995	-0.874836	-0.207857
O	2.177851	-1.061129	-1.323856
N	0.886379	-1.433588	-1.524639
C	2.241759	-0.051303	-0.449865
C	3.554392	0.475362	-0.111046
C	0.185333	-0.640025	-0.772322
C	0.984135	0.277375	-0.054703
C	-2.769921	1.890304	-1.059992
C	-3.837895	-2.283174	-0.130335
C	3.683505	1.360759	0.960179
C	4.688996	0.108858	-0.837610
C	4.925499	1.870818	1.297527
C	5.928826	0.622943	-0.493465
C	-4.196870	2.359181	-0.934305
C	-4.820771	-2.540543	0.983792
C	6.051822	1.503837	0.572132
H	0.674802	1.053201	0.624509
H	-2.094037	2.728973	-1.221747
H	-2.651541	1.206226	-1.901990
H	-4.262291	-2.537570	-1.101127
H	-2.931885	-2.879548	0.000392
H	2.814295	1.646322	1.539170
H	4.612097	-0.571481	-1.675730
H	-4.888503	1.529503	-0.791601
H	-4.316146	3.060522	-0.108160
H	-4.480032	2.875566	-1.852332
H	-4.389366	-2.313440	1.958839
H	-5.731834	-1.953837	0.857631
H	-5.098302	-3.595110	0.976401
H	5.014835	2.553777	2.132192
H	6.802629	0.334427	-1.062890
H	7.022550	1.901549	0.838277

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	1.910054
P2	O3	1.642730
P2	O4	1.579321
P2	O5	1.583239
O3	C10	1.340218
O4	C12	1.451236
O5	C13	1.447182
O6	N7	1.359022
O6	C8	1.337046
N7	C10	1.298918
C8	C9	1.454366
C8	C11	1.358602
C9	C14	1.395751
C9	C15	1.396262
C10	C11	1.412333
C11	H21	1.076532
C12	C18	1.507258
C12	H23	1.091301
C12	H22	1.089197
C13	H24	1.089618
C13	H25	1.092523
C13	C19	1.507834
C14	C16	1.384382
C14	H26	1.082729
C15	H27	1.082229
C15	C17	1.385604
C16	H34	1.082164
C16	C20	1.389056
C17	C20	1.388020
C17	H35	1.082136
C18	H29	1.090239
C18	H28	1.089535
C18	H30	1.090691
C19	H32	1.090952
C19	H31	1.090139
C19	H33	1.090500
C20	H36	1.082276

Solvation input


CPCM Dielectric	-0.02448177Eh
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	-1600.38786747	Eh
Nuclear Repulsion	1858.35810792	Eh
Electronic Energy	-3458.74597539	Eh
One Electron Energy	-5890.16938640	Eh
Two Electron Energy	2431.42341100	Eh
Potential Energy	-3195.65822267	Eh
Kinetic Energy	1595.27035520	Eh
Virial Ratio	2.00320793
Dispersion correction	-0.015477918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.20333	10.75510	-0.44823
y	5.52514	-4.08363	1.44152
z	-1.70878	1.07901	-0.62977
μ [Debye]			4.15760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.38786747	Eh
Final Single Point Energy	-1600.40334539
CPCM Dielectric	-0.02448177	Eh
Nuclear Repulsion	1858.35810792	Eh
Dispersion correction	-0.015477918	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License