Isoxathion_CONF164_water

Title:	Isoxathion_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382735
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_CONF164_water
S	-4.052319	-0.521152	1.050358
P	-2.290633	-0.391003	0.323461
O	-1.210389	-0.116483	1.516413
O	-2.007955	0.743026	-0.752361
O	-1.644964	-1.666123	-0.361912
O	2.082756	0.482555	2.004199
N	0.793806	0.357022	2.427498
C	2.161117	0.272209	0.684321
C	3.468431	0.355275	0.052319
C	0.113786	0.073023	1.356936
C	0.920367	0.003665	0.199777
C	-2.613729	2.056066	-0.679525
C	-2.410694	-2.580997	-1.181116
C	3.569418	0.207674	-1.332224
C	4.624484	0.574327	0.803660
C	4.804555	0.277719	-1.953166
C	5.857688	0.643325	0.174773
C	-3.805388	2.140351	-1.598134
C	-2.826416	-1.978733	-2.499670
C	5.952602	0.495753	-1.202057
H	0.641943	-0.214180	-0.816158
H	-2.888988	2.291786	0.349982
H	-1.831254	2.750063	-0.980544
H	-1.746696	-3.429098	-1.331984
H	-3.275503	-2.925023	-0.611397
H	2.682287	0.039422	-1.929038
H	4.573712	0.688242	1.878197
H	-4.198901	3.156815	-1.576274
H	-3.531640	1.909670	-2.627517
H	-4.601071	1.465171	-1.285451
H	-3.297999	-2.756917	-3.100161
H	-3.553447	-1.174996	-2.379466
H	-1.970727	-1.599315	-3.057314
H	4.870389	0.162770	-3.026747
H	6.748224	0.811697	0.765275
H	6.917265	0.550013	-1.688858

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	1.910198
P2	O3	1.632612
P2	O4	1.588497
P2	O5	1.585104
O3	C10	1.347140
O4	C12	1.447875
O5	C13	1.447215
O6	N7	1.362473
O6	C8	1.338829
N7	C10	1.299687
C8	C9	1.454440
C8	C11	1.358808
C9	C15	1.396050
C9	C14	1.396046
C10	C11	1.412232
C11	H21	1.075686
C12	H23	1.088353
C12	H22	1.091428
C12	C18	1.506983
C13	H24	1.087626
C13	H25	1.091251
C13	C19	1.508022
C14	C16	1.384210
C14	H26	1.082357
C15	H27	1.081751
C15	C17	1.386020
C16	H34	1.081722
C16	C20	1.389142
C17	H35	1.081710
C17	C20	1.387965
C18	H29	1.089854
C18	H28	1.090197
C18	H30	1.089381
C19	H33	1.089554
C19	H32	1.090420
C19	H31	1.090207
C20	H36	1.081894

Solvation input


CPCM Dielectric	-0.02958295Eh
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	-1600.37823274	Eh
Nuclear Repulsion	1872.00410978	Eh
Electronic Energy	-3472.38234252	Eh
One Electron Energy	-5917.18526151	Eh
Two Electron Energy	2444.80291898	Eh
Potential Energy	-3195.64646536	Eh
Kinetic Energy	1595.26823261	Eh
Virial Ratio	2.00320322
Dispersion correction	-0.015963939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02677	3.06298	1.03621
y	1.99955	-1.84608	0.15347
z	-20.74495	17.22827	-3.51668
μ [Debye]			9.32682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37823274	Eh
Final Single Point Energy	-1600.39419668
CPCM Dielectric	-0.02958295	Eh
Nuclear Repulsion	1872.00410978	Eh
Dispersion correction	-0.015963939	Eh

Report data

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