Pyridaben_CONF142_water

Title:	Pyridaben_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345971
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_CONF142_water
Cl	-1.399337	-2.493146	2.274344
S	-0.250272	-3.228995	-0.713917
O	-2.675438	0.090885	2.322181
N	-2.512118	0.569929	0.085034
N	-2.080999	0.261501	-1.126499
C	3.690442	2.254652	-1.016334
C	-3.236097	1.887381	0.201909
C	3.044879	0.916865	-0.673419
C	3.100732	2.786087	-2.328217
C	3.463912	3.303072	0.070991
C	5.201326	2.053258	-1.187027
C	-4.642265	1.664126	0.760401
C	-3.379250	2.515259	-1.180730
C	-2.419331	2.838781	1.075441
C	3.145553	-0.152455	-1.571123
C	2.357666	0.687515	0.513920
C	1.917244	-1.611826	-0.092279
C	2.591089	-1.387747	-1.291934
C	1.803032	-0.556079	0.801082
C	-2.303962	-0.218190	1.198615
C	1.311399	-2.942133	0.211959
C	-1.140465	-1.770811	-0.305316
C	-1.603295	-1.463948	0.929841
C	-1.425295	-0.829546	-1.328650
H	3.272684	2.105445	-3.163129
H	2.024161	2.945363	-2.243348
H	3.559528	3.742623	-2.587291
H	3.942823	4.240075	-0.218057
H	2.403955	3.513332	0.225933
H	3.891950	3.003141	1.029189
H	5.432252	1.343573	-1.982660
H	5.684602	2.998949	-1.441558
H	5.658197	1.683480	-0.267156
H	-5.185412	2.608321	0.714832
H	-4.653066	1.331751	1.793958
H	-5.191722	0.940548	0.156723
H	-3.913210	3.456664	-1.050788
H	-3.961462	1.898616	-1.864127
H	-2.421776	2.741247	-1.646340
H	-2.306601	2.495783	2.100341
H	-2.924047	3.804933	1.106995
H	-1.426561	2.999487	0.652426
H	3.674262	-0.023399	-2.507771
H	2.246848	1.475227	1.246635
H	2.688131	-2.192310	-2.011569
H	1.288239	-0.699935	1.743826
H	1.951413	-3.761564	-0.119461
H	1.133816	-3.074659	1.277563
H	-1.092099	-1.005168	-2.342235

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	1.705443
S2	C22	1.756616
S2	C21	1.838030
O3	C20	1.223079
N4	N5	1.322423
N4	C20	1.380045
N4	C7	1.507808
N5	C24	1.288874
C6	C11	1.533775
C6	C10	1.527343
C6	C9	1.533368
C6	C8	1.524472
C7	C13	1.525259
C7	C12	1.529400
C7	C14	1.528178
C8	C15	1.399805
C8	C16	1.390912
C9	H25	1.090834
C9	H26	1.091594
C9	H27	1.092050
C10	H29	1.091662
C10	H28	1.091274
C10	H30	1.091475
C11	H33	1.091618
C11	H32	1.092096
C11	H31	1.090876
C12	H35	1.085739
C12	H34	1.090224
C12	H36	1.090823
C13	H39	1.088402
C13	H37	1.090065
C13	H38	1.089151
C14	H42	1.091036
C14	H41	1.090497
C14	H40	1.086635
C15	H43	1.083281
C15	C18	1.382506
C16	H44	1.081500
C16	C19	1.391620
C17	C19	1.387710
C17	C21	1.493093
C17	C18	1.394077
C18	H45	1.083796
C19	H46	1.083731
C20	C23	1.454334
C21	H47	1.091295
C21	H48	1.088398
C22	C24	1.419268
C22	C23	1.354249
C24	H49	1.081303

Solvation input


CPCM Dielectric	-0.02664087Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.29704178	Eh
Nuclear Repulsion	2470.97979459	Eh
Electronic Energy	-4253.27683638	Eh
One Electron Energy	-7353.39003730	Eh
Two Electron Energy	3100.11320092	Eh
Potential Energy	-3559.03119338	Eh
Kinetic Energy	1776.73415160	Eh
Virial Ratio	2.00313096
Dispersion correction	-0.027270306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.28958	-16.18727	1.10231
y	40.85217	-40.12118	0.73100
z	-14.07344	12.47532	-1.59812
μ [Debye]			5.27288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29704178	Eh
Final Single Point Energy	-1782.32431209
CPCM Dielectric	-0.02664087	Eh
Nuclear Repulsion	2470.97979459	Eh
Dispersion correction	-0.027270306	Eh

Report data

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