Isoxathion_CONF95_gas

Title:	Isoxathion_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382822
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_CONF95_gas
S	-3.853321	-0.078147	1.829472
P	-2.528332	-0.297040	0.483706
O	-1.058144	0.109293	1.101007
O	-2.668374	0.582984	-0.841355
O	-2.290639	-1.758264	-0.074466
O	1.578842	-0.244641	-1.033047
N	0.247152	-0.344387	-0.772425
C	2.230325	0.212051	0.039338
C	3.672817	0.376838	-0.058934
C	0.110974	0.052433	0.456452
C	1.340804	0.428509	1.041994
C	-3.304975	1.866832	-0.843174
C	-2.398120	-2.175348	-1.445592
C	4.352995	0.098302	-1.244123
C	4.395137	0.816962	1.050034
C	5.726864	0.258158	-1.311953
C	5.766984	0.975834	0.976649
C	-2.457930	2.934849	-0.188454
C	-2.171295	-3.666213	-1.485424
C	6.438348	0.696602	-0.205345
H	1.507173	0.791721	2.040516
H	-3.470881	2.092895	-1.895750
H	-4.277565	1.790050	-0.351822
H	-3.390823	-1.926026	-1.826408
H	-1.653193	-1.649672	-2.041981
H	3.812964	-0.244748	-2.115796
H	3.884424	1.035567	1.978823
H	-2.935479	3.906104	-0.321031
H	-2.354624	2.764112	0.882914
H	-1.465033	2.985233	-0.634611
H	-2.254692	-4.017640	-2.513857
H	-1.176897	-3.921989	-1.121892
H	-2.907879	-4.198984	-0.885130
H	6.243949	0.037588	-2.236101
H	6.313942	1.317892	1.844915
H	7.511557	0.819402	-0.262752

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	1.901209
P2	O3	1.645485
P2	O5	1.582160
P2	O4	1.596822
O3	C10	1.336234
O4	C12	1.433014
O5	C13	1.437184
O6	N7	1.360614
O6	C8	1.335293
N7	C10	1.298518
C8	C9	1.455196
C8	C11	1.357726
C9	C15	1.394728
C9	C14	1.394596
C10	C11	1.413073
C11	H21	1.075476
C12	H23	1.092361
C12	H22	1.089287
C12	C18	1.512218
C13	C19	1.508547
C13	H24	1.092081
C13	H25	1.089464
C14	C16	1.384800
C14	H26	1.081263
C15	H27	1.082250
C15	C17	1.382964
C16	H34	1.081701
C16	C20	1.386731
C17	C20	1.387736
C17	H35	1.081690
C18	H29	1.089795
C18	H28	1.090397
C18	H30	1.089697
C19	H31	1.090014
C19	H32	1.089222
C19	H33	1.089382
C20	H36	1.081736

Total SCF energy

	Value	Units
Total Energy	-1600.36635422	Eh
Nuclear Repulsion	1866.75138037	Eh
Electronic Energy	-3467.11773459	Eh
One Electron Energy	-5906.68684952	Eh
Two Electron Energy	2439.56911492	Eh
Potential Energy	-3195.67800522	Eh
Kinetic Energy	1595.31165100	Eh
Virial Ratio	2.00316847
Dispersion correction	-0.015495426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63855	-3.16932	1.46923
y	1.79169	-1.19492	0.59677
z	-9.42483	8.52846	-0.89637
μ [Debye]			4.63014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36635422	Eh
Final Single Point Energy	-1600.38184965
Nuclear Repulsion	1866.75138037	Eh
Dispersion correction	-0.015495426	Eh

Report data

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