Pyridaben_CONF8_gas

Title:	Pyridaben_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346111
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_CONF8_gas
Cl	0.169767	-1.447196	2.360200
S	-0.343254	-3.541233	-0.099749
O	-1.240766	1.040428	1.951380
N	-2.398004	0.449954	0.064375
N	-2.672977	-0.421376	-0.890913
C	3.013474	2.168289	-0.235951
C	-3.087548	1.776213	-0.053810
C	2.505199	0.779006	-0.602098
C	3.995434	2.135590	0.934509
C	3.724398	2.786718	-1.445927
C	1.820166	3.043801	0.170009
C	-3.912579	2.051768	1.205255
C	-4.038990	1.748320	-1.248154
C	-2.042188	2.867629	-0.291431
C	1.553433	0.628985	-1.610451
C	2.929825	-0.377438	0.045711
C	1.431329	-1.753632	-1.250354
C	1.025091	-0.609947	-1.928804
C	2.401853	-1.619234	-0.268337
C	-1.508002	0.214029	1.106229
C	0.762357	-3.066409	-1.499470
C	-1.156309	-1.990165	0.080488
C	-0.900682	-1.119051	1.083422
C	-2.100035	-1.572867	-0.898982
H	4.321741	3.149608	1.169691
H	3.539814	1.724228	1.836725
H	4.890314	1.553825	0.706621
H	4.085551	3.789168	-1.207110
H	4.582246	2.184827	-1.749353
H	3.062833	2.874523	-2.308478
H	2.161097	4.032412	0.484205
H	1.120505	3.189647	-0.653803
H	1.265696	2.596623	0.996592
H	-4.484276	2.968756	1.057861
H	-3.300650	2.178250	2.092743
H	-4.626447	1.246224	1.383888
H	-4.531067	2.720045	-1.297179
H	-4.811349	0.987307	-1.149466
H	-3.525267	1.586163	-2.193650
H	-1.437149	2.633860	-1.168931
H	-1.381192	3.005325	0.559148
H	-2.548679	3.814639	-0.481471
H	1.198522	1.496198	-2.153827
H	3.669735	-0.322392	0.831531
H	0.271686	-0.682097	-2.704572
H	2.725440	-2.490359	0.288481
H	0.189560	-3.053954	-2.426949
H	1.475850	-3.889576	-1.563925
H	-2.378426	-2.238439	-1.705475

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	1.698147
S2	C22	1.760499
S2	C21	1.845820
O3	C20	1.211871
N4	C20	1.390404
N4	N5	1.321893
N4	C7	1.499467
N5	C24	1.286180
C6	C9	1.528166
C6	C11	1.534702
C6	C10	1.533594
C6	C8	1.523980
C7	C14	1.529846
C7	C12	1.530311
C7	C13	1.527245
C8	C16	1.391879
C8	C15	1.394683
C9	H26	1.091239
C9	H25	1.090880
C9	H27	1.091418
C10	H28	1.091957
C10	H29	1.090983
C10	H30	1.090583
C11	H31	1.091927
C11	H33	1.091167
C11	H32	1.090625
C12	H36	1.091063
C12	H35	1.085398
C12	H34	1.090610
C13	H39	1.088195
C13	H37	1.090318
C13	H38	1.088769
C14	H41	1.085984
C14	H42	1.090631
C14	H40	1.091204
C15	C18	1.383997
C15	H43	1.083179
C16	H44	1.080745
C16	C19	1.385438
C17	C18	1.390446
C17	C21	1.494311
C17	C19	1.387205
C18	H45	1.083808
C19	H46	1.083334
C20	C23	1.465080
C21	H48	1.091252
C21	H47	1.090169
C22	C23	1.352798
C22	C24	1.422715
C24	H49	1.082090

Total SCF energy

	Value	Units
Total Energy	-1782.28409995	Eh
Nuclear Repulsion	2569.58685117	Eh
Electronic Energy	-4351.87095113	Eh
One Electron Energy	-7550.54342545	Eh
Two Electron Energy	3198.67247433	Eh
Potential Energy	-3559.07610305	Eh
Kinetic Energy	1776.79200309	Eh
Virial Ratio	2.00309102
Dispersion correction	-0.031353186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.73057	-5.73235	-0.00177
y	35.87319	-35.74970	0.12349
z	-14.28612	13.15499	-1.13113
μ [Debye]			2.89218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28409995	Eh
Final Single Point Energy	-1782.31545314
Nuclear Repulsion	2569.58685117	Eh
Dispersion correction	-0.031353186	Eh

Report data

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