Pyridaben_CONF92_gas

Title:	Pyridaben_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346105
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_CONF92_gas
Cl	-2.119644	-2.384409	2.620813
S	0.092964	-2.786487	0.479458
O	-3.896748	-0.149746	2.045552
N	-2.897547	0.539659	0.097905
N	-1.954007	0.405965	-0.811557
C	4.716970	2.113350	-1.008926
C	-3.857205	1.669742	-0.122344
C	3.796881	0.899716	-0.953129
C	5.853118	1.844489	-2.004830
C	3.910617	3.336342	-1.466136
C	5.340165	2.430158	0.350540
C	-5.275437	1.115982	-0.275066
C	-3.488671	2.404248	-1.409568
C	-3.758743	2.658365	1.040840
C	3.517876	0.211260	0.223293
C	3.182740	0.438463	-2.116979
C	2.070251	-1.340506	-0.922887
C	2.669099	-0.885894	0.242103
C	2.339457	-0.658123	-2.104673
C	-3.025321	-0.287246	1.213489
C	1.186743	-2.557790	-0.949039
C	-1.051493	-1.477466	0.339694
C	-2.017654	-1.331043	1.282327
C	-1.074420	-0.530278	-0.724590
H	6.529142	2.700565	-2.051554
H	6.437047	0.971265	-1.710648
H	5.483100	1.668092	-3.015278
H	3.479052	3.195741	-2.457873
H	3.091742	3.546205	-0.776711
H	4.548848	4.221351	-1.509077
H	6.003498	3.291517	0.260874
H	4.587579	2.679775	1.100446
H	5.937358	1.599472	0.730668
H	-5.954833	1.938013	-0.503835
H	-5.634351	0.625603	0.624568
H	-5.325153	0.408696	-1.104314
H	-4.203463	3.217243	-1.539328
H	-3.547982	1.764492	-2.288357
H	-2.491144	2.838284	-1.374807
H	-2.739464	3.034237	1.141598
H	-4.066266	2.223265	1.987052
H	-4.405750	3.512612	0.837439
H	3.960203	0.526252	1.157967
H	3.357408	0.943066	-3.059157
H	2.465639	-1.383292	1.182316
H	1.883187	-0.985874	-3.032424
H	0.609019	-2.610034	-1.873888
H	1.794200	-3.466655	-0.924604
H	-0.338211	-0.538714	-1.513043

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	1.706320
S2	C21	1.813631
S2	C22	1.744377
O3	C20	1.212691
N4	N5	1.317294
N4	C20	1.394498
N4	C7	1.498846
N5	C24	1.287551
C6	C10	1.534586
C6	C11	1.528688
C6	C9	1.534582
C6	C8	1.524003
C7	C12	1.530149
C7	C14	1.529728
C7	C13	1.527175
C8	C16	1.394443
C8	C15	1.391325
C9	H27	1.090429
C9	H25	1.091814
C9	H26	1.090888
C10	H29	1.090828
C10	H30	1.091982
C10	H28	1.090669
C11	H33	1.091410
C11	H31	1.090867
C11	H32	1.091354
C12	H35	1.085648
C12	H34	1.090710
C12	H36	1.091044
C13	H38	1.088612
C13	H39	1.088419
C13	H37	1.090287
C14	H40	1.091037
C14	H42	1.090747
C14	H41	1.085910
C15	C18	1.387272
C15	H43	1.080967
C16	H44	1.082974
C16	C19	1.383394
C17	C21	1.504344
C17	C18	1.386540
C17	C19	1.390948
C18	H45	1.082959
C19	H46	1.084585
C20	C23	1.452461
C21	H48	1.093452
C21	H47	1.091714
C22	C23	1.357742
C22	C24	1.424918
C24	H49	1.078765

Total SCF energy

	Value	Units
Total Energy	-1782.29002386	Eh
Nuclear Repulsion	2379.80461081	Eh
Electronic Energy	-4162.09463466	Eh
One Electron Energy	-7170.45453758	Eh
Two Electron Energy	3008.35990292	Eh
Potential Energy	-3559.05968752	Eh
Kinetic Energy	1776.76966366	Eh
Virial Ratio	2.00310696
Dispersion correction	-0.024624904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.90675	-21.48121	1.42554
y	37.35128	-36.82545	0.52583
z	-21.91702	20.42739	-1.48963
μ [Debye]			5.40852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29002386	Eh
Final Single Point Energy	-1782.31464876
Nuclear Repulsion	2379.80461081	Eh
Dispersion correction	-0.024624904	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License