Isoxathion_CONF63_water

Title:	Isoxathion_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382709
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_CONF63_water
S	-1.995470	-0.530820	1.905352
P	-2.492895	-0.194544	0.086299
O	-1.470460	0.771294	-0.762545
O	-3.833026	0.597377	-0.202557
O	-2.678457	-1.443499	-0.871404
O	1.717286	0.164864	-1.750290
N	0.380697	0.258237	-1.989252
C	1.979152	0.403502	-0.455805
C	3.362039	0.338647	-0.011142
C	-0.143051	0.553999	-0.837853
C	0.813743	0.665326	0.190600
C	-4.346561	1.612081	0.692258
C	-2.277521	-2.792114	-0.537928
C	4.402766	0.071718	-0.902457
C	3.652104	0.536181	1.340469
C	5.707879	-0.002804	-0.441761
C	4.957788	0.460242	1.792891
C	-3.538287	2.884781	0.659390
C	-0.814628	-3.028382	-0.809686
C	5.989804	0.187216	0.904060
H	0.654390	0.910472	1.225695
H	-5.363223	1.786606	0.346777
H	-4.399022	1.202877	1.702371
H	-2.526203	-2.998678	0.503625
H	-2.900826	-3.426221	-1.165248
H	4.206264	-0.080858	-1.955269
H	2.857864	0.745145	2.045368
H	-3.445506	3.277615	-0.352655
H	-4.050278	3.634578	1.263022
H	-2.541066	2.754038	1.080057
H	-0.177040	-2.424438	-0.162481
H	-0.586470	-4.076318	-0.612302
H	-0.559659	-2.820735	-1.848465
H	6.507614	-0.212575	-1.139261
H	5.169622	0.612118	2.842732
H	7.009745	0.124253	1.259313

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	1.915585
P2	O4	1.583202
P2	O5	1.584777
P2	O3	1.642788
O3	C10	1.347183
O4	C12	1.447079
O5	C13	1.445932
O6	N7	1.360989
O6	C8	1.342093
N7	C10	1.299041
C8	C9	1.454066
C8	C11	1.358149
C9	C15	1.396427
C9	C14	1.395996
C10	C11	1.409100
C11	H21	1.075598
C12	H23	1.091113
C12	C18	1.508029
C12	H22	1.087850
C13	H24	1.090571
C13	C19	1.506563
C13	H25	1.088178
C14	C16	1.386043
C14	H26	1.081807
C15	C17	1.383930
C15	H27	1.082297
C16	C20	1.388101
C16	H34	1.081705
C17	H35	1.081714
C17	C20	1.389108
C18	H28	1.089570
C18	H29	1.090276
C18	H30	1.090185
C19	H31	1.090936
C19	H32	1.090498
C19	H33	1.089582
C20	H36	1.081873

Solvation input


CPCM Dielectric	-0.02579354Eh
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	-1600.37744018	Eh
Nuclear Repulsion	1890.31866782	Eh
Electronic Energy	-3490.69610800	Eh
One Electron Energy	-5954.48707283	Eh
Two Electron Energy	2463.79096483	Eh
Potential Energy	-3195.65322379	Eh
Kinetic Energy	1595.27578361	Eh
Virial Ratio	2.00319798
Dispersion correction	-0.016454369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.01771	-1.38753	0.63018
y	-0.90685	0.91473	0.00788
z	4.40850	-2.99321	1.41530
μ [Debye]			3.93794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.37744018	Eh
Final Single Point Energy	-1600.39389455
CPCM Dielectric	-0.02579354	Eh
Nuclear Repulsion	1890.31866782	Eh
Dispersion correction	-0.016454369	Eh

Report data

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