Tebupirimfos_CONF30_gas

Title:	Tebupirimfos_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393163
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_CONF30_gas
S	1.785378	-0.057418	1.807936
P	1.932350	-0.252353	-0.093349
O	1.949529	1.037320	-1.017300
O	0.710731	-1.060365	-0.799736
O	3.174141	-1.087602	-0.632275
N	-2.552643	-0.904470	0.736470
N	-2.517267	0.512045	-1.139594
C	-4.566934	0.362481	0.147258
C	-5.385238	0.044371	-1.109597
C	-4.601733	1.874339	0.405624
C	-5.160844	-0.374714	1.343820
C	-3.124928	-0.043038	-0.092991
C	2.631106	2.287725	-0.765797
C	-0.583859	-0.699521	-0.546301
C	-1.288930	-1.229269	0.517764
C	-1.258801	0.189283	-1.366381
C	1.775488	3.181695	0.109656
C	4.037437	2.096542	-0.229014
C	3.794917	-2.129576	0.130417
C	2.940109	-3.372599	0.229225
H	-5.383256	-1.025759	-1.324609
H	-4.993096	0.565551	-1.981867
H	-6.423315	0.350553	-0.968314
H	-4.031972	2.137513	1.298619
H	-4.188865	2.429140	-0.436310
H	-5.630174	2.205974	0.559290
H	-5.152846	-1.454699	1.199363
H	-6.196562	-0.062391	1.488197
H	-4.614105	-0.165804	2.262549
H	2.698615	2.726919	-1.762913
H	-0.823159	-1.929658	1.202578
H	-0.766061	0.640782	-2.221520
H	1.685224	2.785101	1.119609
H	2.227458	4.171827	0.171202
H	0.775176	3.297584	-0.306397
H	4.034799	1.687423	0.781497
H	4.536272	3.065134	-0.191619
H	4.627768	1.444609	-0.871988
H	4.725382	-2.339158	-0.395540
H	4.043531	-1.752160	1.124941
H	2.634224	-3.727796	-0.753830
H	3.511634	-4.165109	0.712991
H	2.048418	-3.198795	0.830717

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	1.916895
P2	O4	1.626105
P2	O3	1.586580
P2	O5	1.590637
O3	C13	1.446137
O4	C14	1.367626
O5	C19	1.432750
N6	C15	1.322988
N6	C12	1.325738
N7	C16	1.318842
N7	C12	1.331445
C8	C9	1.533134
C8	C10	1.534170
C8	C12	1.517085
C8	C11	1.525761
C9	H22	1.089155
C9	H23	1.091472
C9	H21	1.091518
C10	H25	1.089549
C10	H26	1.091460
C10	H24	1.091480
C11	H27	1.089633
C11	H29	1.089325
C11	H28	1.091376
C13	H30	1.091645
C13	C18	1.517384
C13	C17	1.515811
C14	C15	1.382025
C14	C16	1.384937
C15	H31	1.084646
C16	H32	1.085314
C17	H34	1.090150
C17	H33	1.088779
C17	H35	1.089566
C18	H37	1.090140
C18	H38	1.089460
C18	H36	1.090192
C19	C20	1.511809
C19	H39	1.089183
C19	H40	1.092396
C20	H42	1.090295
C20	H43	1.089547
C20	H41	1.089095

Total SCF energy

	Value	Units
Total Energy	-1584.17425133	Eh
Nuclear Repulsion	2024.81302095	Eh
Electronic Energy	-3608.98727228	Eh
One Electron Energy	-6198.40171548	Eh
Two Electron Energy	2589.41444320	Eh
Potential Energy	-3163.14759914	Eh
Kinetic Energy	1578.97334781	Eh
Virial Ratio	2.00329385
Dispersion correction	-0.021485644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.65469	12.91403	1.25934
y	7.34843	-7.22356	0.12487
z	1.62568	-2.10833	-0.48265
μ [Debye]			3.44268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17425133	Eh
Final Single Point Energy	-1584.19573697
Nuclear Repulsion	2024.81302095	Eh
Dispersion correction	-0.021485644	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License