Tebupirimfos_CONF172_gas

Title:	Tebupirimfos_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393199
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_CONF172_gas
S	1.971395	-1.155459	1.881626
P	1.855327	-0.888460	-0.011587
O	1.824141	0.629411	-0.502271
O	0.565783	-1.513159	-0.774440
O	2.943831	-1.601842	-0.921629
N	-2.357252	0.534467	-1.261531
N	-2.614629	-0.686645	0.731206
C	-4.357934	0.899150	0.058064
C	-4.073991	2.398713	0.217408
C	-5.064155	0.377655	1.306017
C	-5.250246	0.677992	-1.168359
C	-3.033190	0.195774	-0.163943
C	1.886758	1.782951	0.366283
C	-0.658175	-0.942904	-0.559593
C	-1.181257	-0.026267	-1.457832
C	-1.434224	-1.256469	0.539675
C	2.624341	2.862072	-0.397737
C	0.489725	2.200443	0.777612
C	4.276346	-1.843517	-0.460984
C	5.098592	-0.576965	-0.373126
H	-5.006749	2.945709	0.365997
H	-3.580447	2.804441	-0.665273
H	-3.436565	2.591058	1.082661
H	-4.467677	0.528429	2.204981
H	-6.011013	0.904522	1.437124
H	-5.279956	-0.688082	1.234009
H	-4.780773	1.055084	-2.075762
H	-6.202133	1.195556	-1.036507
H	-5.468095	-0.381389	-1.314730
H	2.454215	1.511178	1.261223
H	-0.629489	0.252523	-2.349939
H	-1.095525	-1.975812	1.277586
H	2.089056	3.142629	-1.305282
H	2.720480	3.752444	0.223605
H	3.626864	2.537714	-0.676229
H	-0.127449	2.443422	-0.088005
H	0.542894	3.086232	1.411314
H	-0.005937	1.417604	1.352041
H	4.242921	-2.351206	0.505879
H	4.701123	-2.531763	-1.190371
H	4.748397	0.074493	0.428582
H	6.136113	-0.831113	-0.155186
H	5.077261	-0.022463	-1.310732

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	1.915467
P2	O4	1.623304
P2	O5	1.588059
P2	O3	1.595517
O3	C13	1.445324
O4	C14	1.367269
O5	C19	1.430453
N6	C15	1.317544
N6	C12	1.332781
N7	C16	1.324666
N7	C12	1.324820
C8	C9	1.534504
C8	C11	1.532725
C8	C12	1.516236
C8	C10	1.525809
C9	H23	1.091774
C9	H21	1.091476
C9	H22	1.089645
C10	H24	1.089337
C10	H26	1.089748
C10	H25	1.091475
C11	H27	1.089029
C11	H28	1.091488
C11	H29	1.091408
C13	H30	1.093977
C13	C18	1.514989
C13	C17	1.514020
C14	C16	1.381653
C14	C15	1.385883
C15	H31	1.085369
C16	H32	1.084751
C17	H34	1.089987
C17	H35	1.089871
C17	H33	1.090358
C18	H36	1.090521
C18	H37	1.090425
C18	H38	1.090177
C19	C20	1.512601
C19	H40	1.089093
C19	H39	1.092561
C20	H41	1.090766
C20	H42	1.090201
C20	H43	1.089510

Total SCF energy

	Value	Units
Total Energy	-1584.17623035	Eh
Nuclear Repulsion	2045.03838352	Eh
Electronic Energy	-3629.21461388	Eh
One Electron Energy	-6238.52832088	Eh
Two Electron Energy	2609.31370700	Eh
Potential Energy	-3163.15222230	Eh
Kinetic Energy	1578.97599195	Eh
Virial Ratio	2.00329342
Dispersion correction	-0.023221570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.70137	11.80567	1.10430
y	21.16940	-20.44726	0.72215
z	0.35775	-0.74255	-0.38480
μ [Debye]			3.49350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17623035	Eh
Final Single Point Energy	-1584.19945192
Nuclear Repulsion	2045.03838352	Eh
Dispersion correction	-0.023221570	Eh

Report data

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