Isoxathion_CONF8_gas

Title:	Isoxathion_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382826
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_CONF8_gas
S	-2.343177	-0.656827	2.199250
P	-2.375516	0.062570	0.443149
O	-1.060291	0.970349	0.016522
O	-3.494583	1.154703	0.188260
O	-2.517703	-0.935427	-0.792651
O	1.770751	-0.908935	-0.192454
N	0.417181	-0.803219	-0.155540
C	2.333650	0.298889	-0.111518
C	3.787300	0.370530	-0.127514
C	0.176093	0.467842	-0.048674
C	1.358465	1.240178	-0.016980
C	-3.813148	1.692671	-1.104162
C	-2.366782	-2.360562	-0.679166
C	4.566028	-0.785091	-0.061523
C	4.419288	1.611137	-0.203802
C	5.947683	-0.694159	-0.068444
C	5.799906	1.696322	-0.209671
C	-5.075759	1.066028	-1.646849
C	-3.705528	-3.024837	-0.463049
C	6.569241	0.543380	-0.141360
H	1.445719	2.307449	0.082040
H	-3.946085	2.763630	-0.952170
H	-2.984661	1.564226	-1.803367
H	-1.907479	-2.676622	-1.614814
H	-1.673541	-2.598476	0.127377
H	4.096349	-1.756940	0.001521
H	3.830351	2.517057	-0.265166
H	-5.908679	1.196355	-0.957912
H	-5.343036	1.542144	-2.590675
H	-4.943203	0.002029	-1.832887
H	-4.407581	-2.785395	-1.261943
H	-3.577354	-4.107592	-0.444545
H	-4.141634	-2.724417	0.489164
H	6.541301	-1.596809	-0.013904
H	6.277359	2.665051	-0.269658
H	7.648972	0.609928	-0.145698

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	1.898017
P2	O3	1.654053
P2	O4	1.584309
P2	O5	1.594809
O3	C10	1.336192
O4	C12	1.435705
O5	C13	1.437590
O6	C8	1.335007
O6	N7	1.358194
N7	C10	1.298129
C8	C9	1.455502
C8	C11	1.358657
C9	C14	1.395074
C9	C15	1.394394
C10	C11	1.412626
C11	H21	1.075400
C12	H23	1.091685
C12	C18	1.510423
C12	H22	1.089829
C13	C19	1.510036
C13	H24	1.089170
C13	H25	1.089815
C14	C16	1.384661
C14	H26	1.081232
C15	C17	1.383256
C15	H27	1.082268
C16	H34	1.081727
C16	C20	1.386778
C17	H35	1.081663
C17	C20	1.387738
C18	H30	1.088244
C18	H28	1.088749
C18	H29	1.090381
C19	H33	1.089564
C19	H32	1.090472
C19	H31	1.090157
C20	H36	1.081789

Total SCF energy

	Value	Units
Total Energy	-1600.36778689	Eh
Nuclear Repulsion	1857.66441709	Eh
Electronic Energy	-3458.03220398	Eh
One Electron Energy	-5888.66499320	Eh
Two Electron Energy	2430.63278922	Eh
Potential Energy	-3195.68653741	Eh
Kinetic Energy	1595.31875052	Eh
Virial Ratio	2.00316491
Dispersion correction	-0.015470152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.47793	7.23716	0.75923
y	-2.76751	3.35152	0.58402
z	-11.18863	9.78226	-1.40637
μ [Debye]			4.32508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36778689	Eh
Final Single Point Energy	-1600.38325704
Nuclear Repulsion	1857.66441709	Eh
Dispersion correction	-0.015470152	Eh

Report data

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