Isoxathion_CONF33_gas

Title:	Isoxathion_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382842
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_CONF33_gas
S	-1.969645	1.030806	1.686660
P	-2.352109	0.560640	-0.132194
O	-1.233235	0.959041	-1.244400
O	-3.554460	1.301174	-0.855302
O	-2.614204	-0.984602	-0.412879
O	1.758969	-0.586852	-1.648146
N	0.467751	-0.369087	-2.002373
C	2.083463	0.142499	-0.575913
C	3.439169	0.033125	-0.058729
C	0.027412	0.496863	-1.142339
C	1.004269	0.873878	-0.194808
C	-4.711644	1.734138	-0.129682
C	-2.356823	-2.037226	0.526404
C	3.754560	0.609987	1.171280
C	4.434988	-0.635514	-0.770523
C	5.039666	0.527486	1.676099
C	5.719763	-0.716103	-0.259485
C	-5.570490	0.585105	0.350656
C	-0.904209	-2.451758	0.542809
C	6.027597	-0.135492	0.961734
H	0.899462	1.574919	0.613309
H	-4.399727	2.360838	0.709218
H	-5.258445	2.359174	-0.833973
H	-2.682221	-1.729592	1.522745
H	-2.992513	-2.859586	0.199957
H	2.989495	1.119954	1.742287
H	4.211905	-1.088589	-1.726798
H	-6.494534	0.978612	0.775001
H	-5.832626	-0.086541	-0.465804
H	-5.073635	0.009723	1.132054
H	-0.547918	-2.695041	-0.457145
H	-0.270386	-1.669258	0.960225
H	-0.789488	-3.336984	1.169432
H	5.269942	0.979311	2.631583
H	6.485296	-1.234143	-0.821369
H	7.032919	-0.199454	1.356038

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	1.917176
P2	O4	1.586482
P2	O3	1.627146
P2	O5	1.592247
O3	C10	1.346572
O4	C12	1.432849
O5	C13	1.434055
O6	N7	1.356518
O6	C8	1.336762
N7	C10	1.297469
C8	C9	1.455122
C8	C11	1.358240
C9	C14	1.394691
C9	C15	1.394770
C10	C11	1.412163
C11	H21	1.074940
C12	C18	1.512818
C12	H23	1.088893
C12	H22	1.092611
C13	C19	1.510693
C13	H24	1.092345
C13	H25	1.089470
C14	C16	1.383165
C14	H26	1.082331
C15	C17	1.385028
C15	H27	1.081436
C16	H34	1.081722
C16	C20	1.387755
C17	C20	1.386812
C17	H35	1.081721
C18	H28	1.090309
C18	H29	1.089234
C18	H30	1.090189
C19	H32	1.090080
C19	H33	1.090616
C19	H31	1.089054
C20	H36	1.081776

Total SCF energy

	Value	Units
Total Energy	-1600.36738520	Eh
Nuclear Repulsion	1894.32909813	Eh
Electronic Energy	-3494.69648333	Eh
One Electron Energy	-5961.58707847	Eh
Two Electron Energy	2466.89059514	Eh
Potential Energy	-3195.69036884	Eh
Kinetic Energy	1595.32298365	Eh
Virial Ratio	2.00316199
Dispersion correction	-0.016910270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.40842	4.49350	0.08508
y	-7.46063	7.19594	-0.26470
z	8.46846	-7.51409	0.95438
μ [Debye]			2.52667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.3673852	Eh
Final Single Point Energy	-1600.38429547
Nuclear Repulsion	1894.32909813	Eh
Dispersion correction	-0.016910270	Eh

Report data

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