Tebupirimfos_CONF26_gas

Title:	Tebupirimfos_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393170
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF26_gas
S	1.666045	0.537077	1.687166
P	1.834712	-0.070311	-0.122343
O	3.078420	0.387401	-0.991569
O	0.623754	0.352273	-1.120979
O	1.845435	-1.649475	-0.339857
N	-2.645963	1.058716	0.237588
N	-2.649359	-1.103988	-0.683206
C	-4.696378	-0.277789	0.329574
C	-4.720277	-1.249154	1.518157
C	-5.477674	-0.887918	-0.838174
C	-5.341134	1.044585	0.738483
C	-3.245669	-0.084021	-0.070864
C	3.693120	1.696742	-1.010298
C	-0.679601	0.191147	-0.736141
C	-1.370854	1.196160	-0.084561
C	-1.379480	-0.970366	-1.015799
C	2.683634	2.827667	-1.082860
C	4.661581	1.845271	0.147660
C	2.370949	-2.548465	0.645512
C	3.876491	-2.470433	0.761205
H	-5.748482	-1.426401	1.838998
H	-4.171021	-0.846424	2.370922
H	-4.279341	-2.210169	1.252649
H	-5.060010	-1.845322	-1.143605
H	-6.517495	-1.046606	-0.547080
H	-5.475607	-0.226918	-1.706654
H	-4.839780	1.498527	1.591571
H	-6.384400	0.873661	1.009842
H	-5.323199	1.769797	-0.075672
H	4.259202	1.679016	-1.943238
H	-0.883675	2.130178	0.175602
H	-0.899982	-1.801692	-1.522380
H	2.108195	2.918541	-0.160818
H	3.217041	3.767185	-1.229167
H	1.995440	2.703765	-1.917972
H	4.140560	1.901442	1.102445
H	5.239592	2.761361	0.020597
H	5.363182	1.011791	0.183031
H	1.898349	-2.345700	1.609401
H	2.056003	-3.537124	0.314451
H	4.196443	-1.512589	1.171522
H	4.227385	-3.249540	1.438100
H	4.359982	-2.616455	-0.203816

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	1.916166
P2	O4	1.625506
P2	O5	1.594110
P2	O3	1.584886
O3	C13	1.446576
O4	C14	1.368501
O5	C19	1.433632
N6	C12	1.326890
N6	C15	1.322336
N7	C16	1.319494
N7	C12	1.330745
C8	C11	1.526954
C8	C12	1.517384
C8	C9	1.535204
C8	C10	1.531769
C9	H23	1.090169
C9	H21	1.091586
C9	H22	1.091367
C10	H25	1.091396
C10	H24	1.088280
C10	H26	1.091413
C11	H27	1.088659
C11	H28	1.091446
C11	H29	1.090460
C13	H30	1.091394
C13	C17	1.517669
C13	C18	1.516853
C14	C15	1.382909
C14	C16	1.384612
C15	H31	1.085089
C16	H32	1.085194
C17	H33	1.090665
C17	H34	1.090240
C17	H35	1.089208
C18	H37	1.090625
C18	H36	1.089143
C18	H38	1.090039
C19	H39	1.092495
C19	C20	1.511996
C19	H40	1.089146
C20	H41	1.090043
C20	H42	1.090101
C20	H43	1.089198

Total SCF energy

	Value	Units
Total Energy	-1584.17385508	Eh
Nuclear Repulsion	2016.26792959	Eh
Electronic Energy	-3600.44178467	Eh
One Electron Energy	-6181.29890535	Eh
Two Electron Energy	2580.85712068	Eh
Potential Energy	-3163.13437613	Eh
Kinetic Energy	1578.96052104	Eh
Virial Ratio	2.00330175
Dispersion correction	-0.021502349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.92503	9.20177	1.27675
y	0.10407	-0.21220	-0.10812
z	3.41988	-3.83170	-0.41181
μ [Debye]			3.42093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17385508	Eh
Final Single Point Energy	-1584.19535743
Nuclear Repulsion	2016.26792959	Eh
Dispersion correction	-0.021502349	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License