Pyridaben_CONF90_gas

Title:	Pyridaben_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346106
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF90_gas
Cl	-2.644002	-2.711221	-1.465539
S	0.035583	-2.954452	0.084829
O	-4.128865	-0.285915	-0.843157
N	-2.661451	0.584817	0.691073
N	-1.538950	0.497284	1.375883
C	4.419700	2.241795	-0.861037
C	-3.490969	1.804829	0.954361
C	3.688516	0.979701	-0.418394
C	5.844691	2.237442	-0.292582
C	4.513732	2.353510	-2.382390
C	3.658985	3.466851	-0.335382
C	-4.849836	1.388810	1.521670
C	-3.644207	2.610038	-0.337949
C	-2.787311	2.682643	1.986906
C	3.537468	0.705200	0.940353
C	3.126837	0.072901	-1.312421
C	2.282054	-1.304084	0.478529
C	2.851315	-0.412128	1.380900
C	2.433668	-1.046540	-0.875720
C	-3.090355	-0.375737	-0.223613
C	1.548804	-2.514007	0.986913
C	-1.004671	-1.573146	0.318919
C	-2.172715	-1.493143	-0.368094
C	-0.742655	-0.502161	1.221908
H	5.855205	2.204522	0.797159
H	6.409158	1.376793	-0.653859
H	6.379149	3.139920	-0.595733
H	3.530185	2.399985	-2.852962
H	5.043240	3.268082	-2.653014
H	5.062489	1.518860	-2.822012
H	4.157029	4.388584	-0.642789
H	2.639212	3.491005	-0.721840
H	3.598158	3.474838	0.753388
H	-5.411750	2.283480	1.792424
H	-4.722541	0.793823	2.427307
H	-5.444419	0.821426	0.812129
H	-4.172151	3.538433	-0.116854
H	-4.207046	2.077370	-1.098356
H	-2.667752	2.875798	-0.745555
H	-1.809141	3.022680	1.651321
H	-2.660584	2.182754	2.945512
H	-3.410558	3.562609	2.148354
H	3.952498	1.378863	1.679732
H	3.212611	0.232565	-2.378170
H	2.751743	-0.586738	2.446684
H	1.989825	-1.713722	-1.604320
H	2.159132	-3.413370	0.868670
H	1.340559	-2.430703	2.055132
H	0.150317	-0.468912	1.826095

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.705934
S2	C21	1.815925
S2	C22	1.744974
O3	C20	1.212603
N4	N5	1.317815
N4	C20	1.394013
N4	C7	1.498616
N5	C24	1.287123
C6	C10	1.528345
C6	C9	1.534197
C6	C11	1.534849
C6	C8	1.524285
C7	C12	1.530173
C7	C13	1.530330
C7	C14	1.527037
C8	C16	1.391781
C8	C15	1.394403
C9	H27	1.091793
C9	H25	1.090289
C9	H26	1.090807
C10	H30	1.091349
C10	H29	1.090898
C10	H28	1.091312
C11	H31	1.091851
C11	H33	1.090497
C11	H32	1.090812
C12	H36	1.085773
C12	H34	1.090637
C12	H35	1.091051
C13	H39	1.090979
C13	H37	1.090654
C13	H38	1.085699
C14	H40	1.088604
C14	H41	1.088519
C14	H42	1.090341
C15	C18	1.383224
C15	H43	1.082937
C16	H44	1.081051
C16	C19	1.387206
C17	C21	1.503337
C17	C18	1.390653
C17	C19	1.386833
C18	H45	1.084573
C19	H46	1.083045
C20	C23	1.453112
C21	H47	1.093314
C21	H48	1.091512
C22	C23	1.357466
C22	C24	1.425149
C24	H49	1.078678

Total SCF energy

	Value	Units
Total Energy	-1782.28949009	Eh
Nuclear Repulsion	2399.45592242	Eh
Electronic Energy	-4181.74541250	Eh
One Electron Energy	-7209.78736187	Eh
Two Electron Energy	3028.04194937	Eh
Potential Energy	-3559.05943490	Eh
Kinetic Energy	1776.76994481	Eh
Virial Ratio	2.00310651
Dispersion correction	-0.024947256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.71664	-23.98572	1.73093
y	40.98240	-40.28544	0.69696
z	6.94069	-6.02580	0.91489
μ [Debye]			5.28234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28949009	Eh
Final Single Point Energy	-1782.31443734
Nuclear Repulsion	2399.45592242	Eh
Dispersion correction	-0.024947256	Eh

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