Isoxathion_CONF112_gas

Title:	Isoxathion_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382866
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_CONF112_gas
S	-1.582965	-1.258949	2.008368
P	-2.287118	-0.552111	0.385742
O	-1.227159	-0.495476	-0.870234
O	-2.864780	0.913683	0.497511
O	-3.458625	-1.346297	-0.344718
O	1.552210	1.423629	-1.148149
N	0.241879	1.170747	-1.387467
C	2.083000	0.462821	-0.385209
C	3.492631	0.567462	-0.040413
C	-0.005796	0.057998	-0.766797
C	1.124963	-0.456608	-0.097952
C	-3.429369	1.644966	-0.610590
C	-3.389765	-2.764300	-0.553956
C	4.065283	-0.380781	0.806701
C	4.288561	1.595977	-0.544365
C	5.405285	-0.306126	1.140407
C	5.629794	1.666360	-0.206199
C	-2.788321	3.008439	-0.685211
C	-4.675806	-3.400696	-0.087329
C	6.192845	0.718449	0.634863
H	1.187068	-1.352526	0.492575
H	-3.290145	1.106644	-1.549643
H	-4.501592	1.716674	-0.425093
H	-3.225200	-2.931325	-1.619698
H	-2.541019	-3.188343	-0.010941
H	3.460136	-1.181163	1.212028
H	3.866019	2.342416	-1.202814
H	-2.902010	3.553748	0.250804
H	-1.728795	2.931642	-0.924094
H	-3.270513	3.588827	-1.472626
H	-4.809014	-3.269594	0.985718
H	-5.539647	-2.978342	-0.599513
H	-4.651689	-4.470284	-0.296901
H	5.835525	-1.048816	1.798580
H	6.237880	2.468169	-0.603158
H	7.240907	0.777486	0.896244

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	1.904827
P2	O3	1.644444
P2	O4	1.579474
P2	O5	1.592712
O3	C10	1.344902
O4	C12	1.442714
O5	C13	1.435010
O6	N7	1.355799
O6	C8	1.336775
N7	C10	1.297992
C8	C9	1.454955
C8	C11	1.358566
C9	C15	1.394746
C9	C14	1.394524
C10	C11	1.410953
C11	H21	1.074825
C12	H23	1.090511
C12	C18	1.508499
C12	H22	1.091327
C13	H24	1.091231
C13	H25	1.093182
C13	C19	1.508855
C14	C16	1.382946
C14	H26	1.082176
C15	C17	1.384997
C15	H27	1.081327
C16	H34	1.081613
C16	C20	1.387652
C17	C20	1.386704
C17	H35	1.081778
C18	H29	1.088833
C18	H30	1.090588
C18	H28	1.089225
C19	H33	1.090193
C19	H31	1.089202
C19	H32	1.089466
C20	H36	1.081776

Total SCF energy

	Value	Units
Total Energy	-1600.36877653	Eh
Nuclear Repulsion	1860.62738548	Eh
Electronic Energy	-3460.99616201	Eh
One Electron Energy	-5894.33188403	Eh
Two Electron Energy	2433.33572202	Eh
Potential Energy	-3195.68339180	Eh
Kinetic Energy	1595.31461527	Eh
Virial Ratio	2.00316813
Dispersion correction	-0.015425113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79134	6.04125	0.24991
y	-0.99643	0.50579	-0.49064
z	-3.64180	3.07516	-0.56665
μ [Debye]			2.00830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1600.36877653	Eh
Final Single Point Energy	-1600.38420164
Nuclear Repulsion	1860.62738548	Eh
Dispersion correction	-0.015425113	Eh

Report data

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