Isoxathion_CONF4_gas

Title:	Isoxathion_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382840
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_CONF4_gas
S	-2.633258	-0.214082	1.889725
P	-2.441621	0.021621	0.005705
O	-1.055175	0.762939	-0.475710
O	-3.464937	0.994054	-0.722832
O	-2.492440	-1.239284	-0.949259
O	1.766170	-0.978429	0.302050
N	0.414208	-0.906796	0.182122
C	2.325905	0.185266	-0.036753
C	3.775885	0.287224	0.030710
C	0.172996	0.301136	-0.226077
C	1.351202	1.062697	-0.389319
C	-4.024984	2.143410	-0.076002
C	-2.758954	-2.584311	-0.521631
C	4.406938	1.457693	-0.389171
C	4.552468	-0.767889	0.509123
C	5.784039	1.572648	-0.331341
C	5.930991	-0.647973	0.563883
C	-5.452461	1.869086	0.332959
C	-1.649753	-3.497489	-0.983455
C	6.551509	0.519463	0.145615
H	1.433581	2.085897	-0.709744
H	-3.428458	2.429579	0.793417
H	-3.968367	2.954349	-0.802540
H	-2.861631	-2.615370	0.564833
H	-3.716606	-2.869937	-0.959791
H	3.820569	2.284274	-0.768965
H	4.083447	-1.683414	0.842196
H	-6.060600	1.576350	-0.522535
H	-5.494242	1.077289	1.080054
H	-5.891324	2.767656	0.767358
H	-1.879292	-4.520612	-0.683677
H	-1.542712	-3.482511	-2.067656
H	-0.701185	-3.211278	-0.534126
H	6.260000	2.486005	-0.661987
H	6.522897	-1.472533	0.937838
H	7.628635	0.608867	0.190184

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	1.908353
P2	O3	1.644246
P2	O5	1.582536
P2	O4	1.588574
O3	C10	1.335658
O4	C12	1.432851
O5	C13	1.436312
O6	C8	1.335019
O6	N7	1.359160
N7	C10	1.297655
C8	C9	1.455125
C8	C11	1.358026
C9	C15	1.394713
C9	C14	1.394462
C10	C11	1.412371
C11	H21	1.075359
C12	C18	1.510031
C12	H23	1.090268
C12	H22	1.092532
C13	H24	1.091747
C13	C19	1.509140
C13	H25	1.091175
C14	C16	1.383100
C14	H26	1.082270
C15	C17	1.384812
C15	H27	1.081251
C16	C20	1.387694
C16	H34	1.081705
C17	H35	1.081709
C17	C20	1.386686
C18	H29	1.089421
C18	H30	1.090290
C18	H28	1.089678
C19	H33	1.087931
C19	H31	1.090567
C19	H32	1.089575
C20	H36	1.081749

Total SCF energy

	Value	Units
Total Energy	-1600.36859136	Eh
Nuclear Repulsion	1851.31350990	Eh
Electronic Energy	-3451.68210126	Eh
One Electron Energy	-5876.05773454	Eh
Two Electron Energy	2424.37563327	Eh
Potential Energy	-3195.69701276	Eh
Kinetic Energy	1595.32842140	Eh
Virial Ratio	2.00315933
Dispersion correction	-0.014750420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.60660	4.27370	0.66710
y	-1.28499	1.94090	0.65590
z	-3.13100	2.51802	-0.61297
μ [Debye]			2.84292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36859136	Eh
Final Single Point Energy	-1600.38334178
Nuclear Repulsion	1851.3135099	Eh
Dispersion correction	-0.014750420	Eh

Report data

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