Isoxathion_CONF163_gas

Title:	Isoxathion_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382855
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_CONF163_gas
S	-4.081484	-0.066360	1.191366
P	-2.506525	-0.209109	0.131510
O	-1.198507	-0.422303	1.103943
O	-2.096820	1.016044	-0.799274
O	-2.394265	-1.365470	-0.946991
O	1.796621	-1.243142	-0.289290
N	0.486588	-1.503815	-0.046301
C	2.151162	-0.077418	0.258057
C	3.523235	0.375463	0.086299
C	0.061943	-0.488078	0.641550
C	1.073594	0.466495	0.879654
C	-2.584755	2.341597	-0.557162
C	-2.630139	-2.731930	-0.573773
C	4.355674	-0.185261	-0.881657
C	4.013707	1.401093	0.893908
C	5.650538	0.281063	-1.037821
C	5.307363	1.863614	0.733115
C	-1.878040	3.014795	0.597339
C	-2.167331	-3.610211	-1.708157
C	6.129904	1.305563	-0.235234
H	0.989119	1.398077	1.410335
H	-2.409054	2.878090	-1.488407
H	-3.662135	2.308668	-0.381352
H	-2.079935	-2.974915	0.338482
H	-3.695598	-2.860933	-0.370303
H	3.992760	-0.978988	-1.520210
H	3.385032	1.831246	1.662783
H	-0.799029	3.033039	0.444470
H	-2.220960	4.046438	0.681762
H	-2.095202	2.518476	1.543380
H	-2.697341	-3.380579	-2.631902
H	-1.098350	-3.489376	-1.875146
H	-2.359878	-4.653978	-1.460423
H	6.287280	-0.157508	-1.794291
H	5.676194	2.657594	1.368375
H	7.141783	1.666558	-0.361645

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	1.903725
P2	O4	1.592236
P2	O5	1.585225
P2	O3	1.643773
O3	C10	1.344198
O4	C12	1.433105
O5	C13	1.436016
O6	N7	1.357638
O6	C8	1.335740
N7	C10	1.298146
C8	C9	1.455055
C8	C11	1.357710
C9	C15	1.394529
C9	C14	1.394383
C10	C11	1.411149
C11	H21	1.075455
C12	C18	1.511792
C12	H22	1.088996
C12	H23	1.092127
C13	H24	1.092692
C13	H25	1.092357
C13	C19	1.507447
C14	C16	1.385106
C14	H26	1.081415
C15	H27	1.082327
C15	C17	1.383230
C16	H34	1.081680
C16	C20	1.386917
C17	C20	1.387694
C17	H35	1.081663
C18	H28	1.089939
C18	H29	1.090417
C18	H30	1.090177
C19	H32	1.088672
C19	H31	1.089471
C19	H33	1.089906
C20	H36	1.081756

Total SCF energy

	Value	Units
Total Energy	-1600.36763702	Eh
Nuclear Repulsion	1877.52957361	Eh
Electronic Energy	-3477.89721062	Eh
One Electron Energy	-5928.02790937	Eh
Two Electron Energy	2450.13069874	Eh
Potential Energy	-3195.69574496	Eh
Kinetic Energy	1595.32810794	Eh
Virial Ratio	2.00315893
Dispersion correction	-0.015958104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.63086	-4.18753	1.44332
y	4.22969	-3.25151	0.97818
z	-4.84046	4.54097	-0.29950
μ [Debye]			4.49670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36763702	Eh
Final Single Point Energy	-1600.38359512
Nuclear Repulsion	1877.52957361	Eh
Dispersion correction	-0.015958104	Eh

Report data

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