Isoxathion_CONF122_gas

Title:	Isoxathion_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382865
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_CONF122_gas
S	-1.680408	-0.504913	1.820619
P	-2.324476	-0.037545	0.081031
O	-1.238374	0.555610	-0.973730
O	-3.341360	1.173872	-0.053404
O	-3.070550	-1.197798	-0.717252
O	1.962152	-0.356970	-1.599351
N	0.642514	-0.328930	-1.907938
C	2.186072	0.256941	-0.433070
C	3.556888	0.323609	0.049763
C	0.081804	0.306042	-0.924913
C	1.006391	0.712881	0.061040
C	-4.579964	1.156226	0.667160
C	-2.824823	-2.592492	-0.490496
C	4.627648	-0.056629	-0.759167
C	3.810840	0.775110	1.344509
C	5.923740	0.017888	-0.277248
C	5.107521	0.849222	1.819997
C	-5.096843	2.570729	0.760730
C	-1.468873	-3.038618	-0.986417
C	6.169070	0.470582	1.010387
H	0.806663	1.249927	0.970294
H	-5.288475	0.514480	0.138990
H	-4.423163	0.737880	1.665631
H	-2.937844	-2.810625	0.573955
H	-3.623395	-3.101006	-1.029075
H	4.452839	-0.406907	-1.767163
H	2.989919	1.060242	1.989426
H	-5.250689	3.004740	-0.226295
H	-6.053526	2.574537	1.282492
H	-4.408016	3.206705	1.314693
H	-1.299998	-2.744828	-2.021323
H	-0.663626	-2.629549	-0.376829
H	-1.403431	-4.125395	-0.925485
H	6.746813	-0.278457	-0.913480
H	5.289710	1.199354	2.827125
H	7.183134	0.527138	1.382666

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	1.912962
P2	O5	1.593759
P2	O4	1.587343
P2	O3	1.626029
O3	C10	1.344447
O4	C12	1.433061
O5	C13	1.434215
O6	N7	1.355528
O6	C8	1.336876
N7	C10	1.297661
C8	C9	1.454891
C8	C11	1.357819
C9	C15	1.394529
C9	C14	1.394803
C10	C11	1.411553
C11	H21	1.074734
C12	H22	1.092149
C12	C18	1.508886
C12	H23	1.093867
C13	H24	1.092434
C13	C19	1.511147
C13	H25	1.089207
C14	C16	1.384794
C14	H26	1.081346
C15	C17	1.383099
C15	H27	1.082187
C16	H34	1.081693
C16	C20	1.386767
C17	H35	1.081708
C17	C20	1.387704
C18	H29	1.089721
C18	H30	1.088955
C18	H28	1.089152
C19	H32	1.089659
C19	H33	1.090449
C19	H31	1.088973
C20	H36	1.081719

Total SCF energy

	Value	Units
Total Energy	-1600.36817682	Eh
Nuclear Repulsion	1867.50108024	Eh
Electronic Energy	-3467.86925705	Eh
One Electron Energy	-5908.07799683	Eh
Two Electron Energy	2440.20873978	Eh
Potential Energy	-3195.69783903	Eh
Kinetic Energy	1595.32966221	Eh
Virial Ratio	2.00315829
Dispersion correction	-0.015532043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63869	5.51602	-0.12268
y	-1.84046	1.83470	-0.00576
z	4.05022	-3.36307	0.68715
μ [Debye]			1.77428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36817682	Eh
Final Single Point Energy	-1600.38370886
Nuclear Repulsion	1867.50108024	Eh
Dispersion correction	-0.015532043	Eh

Report data

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