Pyridaben_CONF194_gas

Title:	Pyridaben_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346136
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_CONF194_gas
Cl	-1.548821	-0.046950	3.012408
S	0.244199	0.040192	0.472426
O	-4.395798	-0.226628	2.414416
N	-4.225625	-0.222659	0.125549
N	-3.487867	-0.182492	-0.964044
C	6.649242	0.125216	-1.034527
C	-5.705964	-0.319005	-0.091581
C	5.128200	0.053670	-1.104237
C	7.054010	0.964262	0.185114
C	7.288391	-1.257270	-0.900742
C	7.192614	0.779420	-2.311434
C	-6.227250	-1.622891	0.516606
C	-5.998216	-0.333812	-1.590716
C	-6.397855	0.900806	0.521670
C	4.384567	1.220781	-1.284772
C	4.419722	-1.137437	-0.980421
C	2.306729	0.001669	-1.226529
C	3.002998	1.199406	-1.341596
C	3.033964	-1.163797	-1.036258
C	-3.703365	-0.185548	1.420038
C	0.808662	-0.026036	-1.261305
C	-1.490876	-0.061251	0.338553
C	-2.255261	-0.097586	1.460888
C	-2.203909	-0.106555	-0.894695
H	6.671930	1.983820	0.125445
H	6.674392	0.524245	1.108213
H	8.141340	1.025727	0.264432
H	8.374473	-1.160551	-0.870638
H	6.985166	-1.763632	0.017123
H	7.043770	-1.904897	-1.744430
H	6.820538	1.795318	-2.447124
H	8.282318	0.835444	-2.275788
H	6.915482	0.205724	-3.196839
H	-7.287844	-1.724922	0.284134
H	-6.116943	-1.654202	1.596376
H	-5.711821	-2.482915	0.086626
H	-7.079409	-0.402269	-1.713118
H	-5.549817	-1.186348	-2.097899
H	-5.661515	0.572168	-2.091673
H	-6.001224	1.824496	0.097587
H	-6.296030	0.941105	1.601815
H	-7.461775	0.861288	0.285211
H	4.889054	2.174192	-1.380934
H	4.941911	-2.072598	-0.834942
H	2.459490	2.126842	-1.477816
H	2.515498	-2.109249	-0.928387
H	0.418500	0.829015	-1.814211
H	0.447582	-0.941856	-1.730631
H	-1.698321	-0.077334	-1.848692

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	1.705531
S2	C22	1.743186
S2	C21	1.824508
O3	C20	1.212410
N4	C20	1.396365
N4	C7	1.499277
N4	N5	1.316478
N5	C24	1.288070
C6	C8	1.524319
C6	C10	1.528947
C6	C9	1.534718
C6	C11	1.534186
C7	C13	1.527428
C7	C12	1.530277
C7	C14	1.530598
C8	C16	1.391405
C8	C15	1.395611
C9	H26	1.090796
C9	H27	1.091950
C9	H25	1.090433
C10	H29	1.091249
C10	H28	1.090796
C10	H30	1.091361
C11	H33	1.090812
C11	H31	1.090367
C11	H32	1.091725
C12	H35	1.085841
C12	H34	1.090556
C12	H36	1.090959
C13	H37	1.090251
C13	H38	1.088629
C13	H39	1.088635
C14	H41	1.085682
C14	H40	1.091039
C14	H42	1.090596
C15	C18	1.382902
C15	H43	1.082934
C16	H44	1.080912
C16	C19	1.387133
C17	C21	1.498727
C17	C19	1.386861
C17	C18	1.390182
C18	H45	1.083556
C19	H46	1.083662
C20	C23	1.451348
C21	H48	1.090583
C21	H47	1.090433
C22	C24	1.425261
C22	C23	1.358396
C24	H49	1.080085

Total SCF energy

	Value	Units
Total Energy	-1782.29038638	Eh
Nuclear Repulsion	2278.60690479	Eh
Electronic Energy	-4060.89729117	Eh
One Electron Energy	-6968.00845360	Eh
Two Electron Energy	2907.11116243	Eh
Potential Energy	-3559.05317219	Eh
Kinetic Energy	1776.76278581	Eh
Virial Ratio	2.00311105
Dispersion correction	-0.023105716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.96926	-21.92441	1.04486
y	-0.14429	0.15015	0.00587
z	-23.72465	21.97484	-1.74981
μ [Debye]			5.18028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29038638	Eh
Final Single Point Energy	-1782.31349209
Nuclear Repulsion	2278.60690479	Eh
Dispersion correction	-0.023105716	Eh

Report data

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