Isoxathion_CONF53_water

Title:	Isoxathion_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382712
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_CONF53_water
S	-1.794458	-0.482288	2.356847
P	-2.298012	-0.092091	0.554671
O	-1.344416	-0.810409	-0.576145
O	-2.253422	1.449225	0.203166
O	-3.705475	-0.584900	0.023750
O	1.956698	-1.233487	-1.175543
N	0.647159	-1.592503	-1.292576
C	2.073116	-0.137086	-0.414003
C	3.406332	0.394826	-0.179410
C	-0.007100	-0.706074	-0.602913
C	0.837668	0.258346	-0.010841
C	-2.899037	2.089373	-0.928721
C	-4.401015	-1.726891	0.578854
C	3.580144	1.424668	0.747286
C	4.516097	-0.106600	-0.862527
C	4.841125	1.944425	0.984092
C	5.775405	0.419089	-0.620132
C	-2.387682	1.626149	-2.270107
C	-3.742284	-3.034559	0.219273
C	5.942553	1.443687	0.301563
H	0.576119	1.107376	0.596703
H	-3.976935	1.950104	-0.843478
H	-2.686483	3.146329	-0.784475
H	-4.475188	-1.604283	1.660389
H	-5.402987	-1.662283	0.160698
H	2.730930	1.818458	1.290824
H	4.406427	-0.901009	-1.588738
H	-1.303368	1.711509	-2.341529
H	-2.680785	0.603622	-2.504238
H	-2.821243	2.270218	-3.035507
H	-3.641340	-3.151761	-0.859248
H	-2.759546	-3.139528	0.679498
H	-4.364859	-3.849691	0.588674
H	4.964588	2.740695	1.705885
H	6.629318	0.026057	-1.155455
H	6.927866	1.849601	0.488611

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	1.911455
P2	O4	1.581518
P2	O3	1.644406
P2	O5	1.582937
O3	C10	1.341647
O4	C12	1.451818
O5	C13	1.447778
O6	N7	1.362895
O6	C8	1.339997
N7	C10	1.299787
C8	C9	1.454451
C8	C11	1.358395
C9	C14	1.396263
C9	C15	1.396301
C10	C11	1.412193
C11	H21	1.076276
C12	H22	1.090196
C12	C18	1.508435
C12	H23	1.087723
C13	C19	1.507720
C13	H24	1.090987
C13	H25	1.087647
C14	C16	1.384304
C14	H26	1.082436
C15	H27	1.081894
C15	C17	1.385987
C16	H34	1.081792
C16	C20	1.389147
C17	C20	1.388258
C17	H35	1.081764
C18	H28	1.090011
C18	H29	1.089169
C18	H30	1.090246
C19	H33	1.090182
C19	H32	1.090229
C19	H31	1.089557
C20	H36	1.081940

Solvation input


CPCM Dielectric	-0.02825749Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1600.37815338	Eh
Nuclear Repulsion	1883.67909080	Eh
Electronic Energy	-3484.05724418	Eh
One Electron Energy	-5941.08445593	Eh
Two Electron Energy	2457.02721175	Eh
Potential Energy	-3195.63953837	Eh
Kinetic Energy	1595.26138499	Eh
Virial Ratio	2.00320748
Dispersion correction	-0.016352216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.24746	4.63659	-0.61087
y	3.24966	-1.54330	1.70636
z	-6.50760	5.86855	-0.63904
μ [Debye]			4.88474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37815338	Eh
Final Single Point Energy	-1600.39450559
CPCM Dielectric	-0.02825749	Eh
Nuclear Repulsion	1883.6790908	Eh
Dispersion correction	-0.016352216	Eh

Report data

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