Isoxathion_CONF84_gas

Title:	Isoxathion_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382824
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_CONF84_gas
S	-3.945381	0.204617	1.544113
P	-2.316751	-0.082003	0.597837
O	-1.106613	0.838788	1.191496
O	-2.297378	0.204651	-0.967377
O	-1.650910	-1.527646	0.656522
O	1.595683	1.620708	-0.715414
N	0.285697	1.751482	-0.393115
C	2.186017	0.720193	0.076212
C	3.600321	0.452678	-0.137570
C	0.095814	0.926680	0.590410
C	1.268162	0.227171	0.947813
C	-2.840930	1.426599	-1.500368
C	-2.434240	-2.716795	0.823119
C	4.331709	-0.220107	0.840718
C	4.240661	0.854141	-1.309913
C	5.674819	-0.491319	0.649866
C	5.585374	0.580311	-1.495544
C	-4.200157	1.177471	-2.108469
C	-3.224391	-3.069555	-0.416189
C	6.305988	-0.092670	-0.519999
H	1.382079	-0.522231	1.710602
H	-2.900466	2.194909	-0.725732
H	-2.119373	1.770130	-2.239794
H	-1.710032	-3.495347	1.059613
H	-3.096299	-2.595751	1.683564
H	3.852317	-0.520355	1.763652
H	3.690412	1.374595	-2.081965
H	-4.914970	0.858458	-1.351235
H	-4.573383	2.097652	-2.558091
H	-4.152649	0.418184	-2.888531
H	-2.580971	-3.144998	-1.291794
H	-3.713874	-4.032857	-0.270536
H	-4.002052	-2.332984	-0.617654
H	6.231611	-1.010150	1.418789
H	6.072039	0.893752	-2.409407
H	7.356418	-0.303864	-0.669249

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	1.905262
P2	O3	1.632397
P2	O5	1.592693
P2	O4	1.591364
O3	C10	1.347167
O4	C12	1.439682
O5	C13	1.433679
O6	N7	1.355375
O6	C8	1.336448
N7	C10	1.297565
C8	C9	1.455171
C8	C11	1.358388
C9	C15	1.394846
C9	C14	1.394495
C10	C11	1.411187
C11	H21	1.075373
C12	H22	1.092660
C12	H23	1.088765
C12	C18	1.509752
C13	H24	1.089289
C13	H25	1.092401
C13	C19	1.511510
C14	C16	1.383447
C14	H26	1.082485
C15	C17	1.384809
C15	H27	1.081532
C16	C20	1.387761
C16	H34	1.081871
C17	H35	1.081773
C17	C20	1.387039
C18	H30	1.089619
C18	H29	1.090042
C18	H28	1.089096
C19	H31	1.089204
C19	H33	1.089900
C19	H32	1.090302
C20	H36	1.081796

Total SCF energy

	Value	Units
Total Energy	-1600.36742480	Eh
Nuclear Repulsion	1869.26751457	Eh
Electronic Energy	-3469.63493936	Eh
One Electron Energy	-5911.60468288	Eh
Two Electron Energy	2441.96974352	Eh
Potential Energy	-3195.69075768	Eh
Kinetic Energy	1595.32333288	Eh
Virial Ratio	2.00316180
Dispersion correction	-0.015687719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38491	3.60982	1.22491
y	-9.34954	8.21563	-1.13391
z	-10.04182	9.50098	-0.54084
μ [Debye]			4.45988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.3674248	Eh
Final Single Point Energy	-1600.38311252
Nuclear Repulsion	1869.26751457	Eh
Dispersion correction	-0.015687719	Eh

Report data

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