Tebupirimfos_CONF187_gas

Title:	Tebupirimfos_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393195
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_CONF187_gas
S	1.556074	0.657262	1.812177
P	1.786385	0.003403	0.027377
O	3.072017	0.475563	-0.774701
O	0.625749	0.425312	-1.030448
O	1.810130	-1.575539	-0.170370
N	-2.711351	0.967014	0.234472
N	-2.623245	-1.136069	-0.813147
C	-4.726631	-0.380817	0.196111
C	-4.862405	-0.339111	1.723701
C	-5.248044	-1.716128	-0.326565
C	-5.542663	0.763820	-0.416255
C	-3.264653	-0.179980	-0.156577
C	3.528226	1.848881	-0.714632
C	-0.690196	0.213484	-0.716704
C	-1.436650	1.163239	-0.035570
C	-1.342912	-0.943808	-1.091914
C	4.777018	1.899715	0.139178
C	3.746309	2.316533	-2.137361
C	2.277432	-2.463538	0.854896
C	3.777578	-2.406501	1.029536
H	-4.286566	-1.137076	2.195892
H	-5.907220	-0.470481	2.011114
H	-4.516315	0.611882	2.126690
H	-4.702002	-2.559304	0.095247
H	-6.299915	-1.827473	-0.057286
H	-5.169702	-1.787032	-1.411098
H	-6.596171	0.655598	-0.151853
H	-5.473780	0.762019	-1.505584
H	-5.200563	1.733106	-0.056178
H	2.755496	2.466185	-0.244633
H	-0.986978	2.094640	0.292006
H	-0.822330	-1.728111	-1.631706
H	5.153467	2.921659	0.190078
H	4.564125	1.570937	1.156006
H	5.563764	1.269747	-0.277511
H	4.075567	3.355710	-2.138734
H	2.826545	2.253535	-2.717736
H	4.510744	1.720150	-2.636247
H	1.769021	-2.231858	1.793478
H	1.958366	-3.453096	0.530926
H	4.088064	-3.173067	1.739860
H	4.296682	-2.585936	0.089004
H	4.097492	-1.443103	1.426515

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	1.914703
P2	O4	1.626062
P2	O5	1.591454
P2	O3	1.587172
O3	C13	1.448357
O4	C14	1.369313
O5	C19	1.434602
N6	C15	1.317683
N6	C12	1.332163
N7	C16	1.324359
N7	C12	1.325366
C8	C9	1.534179
C8	C10	1.525817
C8	C12	1.517269
C8	C11	1.533328
C9	H23	1.089296
C9	H22	1.091560
C9	H21	1.091468
C10	H25	1.091486
C10	H26	1.089668
C10	H24	1.089510
C11	H29	1.089130
C11	H28	1.091506
C11	H27	1.091558
C13	C18	1.513412
C13	C17	1.513624
C13	H30	1.095023
C14	C15	1.386785
C14	C16	1.380632
C15	H31	1.084905
C16	H32	1.085132
C17	H35	1.090623
C17	H33	1.090263
C17	H34	1.089659
C18	H36	1.090092
C18	H38	1.090376
C18	H37	1.089390
C19	H39	1.092288
C19	C20	1.511354
C19	H40	1.089029
C20	H41	1.090223
C20	H43	1.089988
C20	H42	1.089159

Total SCF energy

	Value	Units
Total Energy	-1584.17817272	Eh
Nuclear Repulsion	2000.91824695	Eh
Electronic Energy	-3585.09641967	Eh
One Electron Energy	-6150.51885261	Eh
Two Electron Energy	2565.42243294	Eh
Potential Energy	-3163.14653117	Eh
Kinetic Energy	1578.96835844	Eh
Virial Ratio	2.00329951
Dispersion correction	-0.020703528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.02160	7.24642	1.22483
y	-1.23555	1.12261	-0.11294
z	0.64433	-1.00264	-0.35831
μ [Debye]			3.25642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17817272	Eh
Final Single Point Energy	-1584.19887625
Nuclear Repulsion	2000.91824695	Eh
Dispersion correction	-0.020703528	Eh

Report data

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