Pyridaben_CONF161_octanol

Title:	Pyridaben_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346052
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_CONF161_octanol
Cl	-1.738869	-2.190640	-2.049973
S	-0.050511	-3.073832	0.670430
O	-3.247294	0.224541	-1.611834
N	-2.728076	0.532948	0.599161
N	-2.046809	0.183485	1.675192
C	4.211016	2.193654	0.061181
C	-3.623616	1.731553	0.761050
C	3.405864	0.910243	-0.111793
C	4.145386	2.647816	1.524325
C	5.672158	1.922970	-0.319267
C	3.688435	3.328886	-0.817971
C	-3.127016	2.864203	-0.137029
C	-3.571990	2.208247	2.210061
C	-5.068654	1.345520	0.442406
C	3.722172	-0.218966	0.651434
C	2.361224	0.787272	-1.022462
C	1.995496	-1.525045	-0.416899
C	3.030740	-1.407994	0.508915
C	1.669295	-0.409254	-1.175678
C	-2.639703	-0.124677	-0.613232
C	1.257872	-2.811464	-0.587901
C	-1.068289	-1.652165	0.504475
C	-1.773430	-1.296379	-0.596654
C	-1.254714	-0.831226	1.650829
H	4.717899	3.567618	1.662547
H	3.117588	2.847051	1.834051
H	4.559302	1.903713	2.206403
H	5.759993	1.610009	-1.361742
H	6.272767	2.826621	-0.192494
H	6.120578	1.144023	0.299495
H	4.287787	4.226396	-0.655192
H	3.748642	3.090348	-1.881564
H	2.652408	3.585882	-0.588104
H	-3.214423	2.639794	-1.196891
H	-2.085710	3.106550	0.081808
H	-3.720834	3.757763	0.059203
H	-2.578346	2.532407	2.515037
H	-3.918198	1.451884	2.913833
H	-4.239341	3.066226	2.294501
H	-5.717723	2.185466	0.692618
H	-5.387873	0.493390	1.044938
H	-5.231981	1.108320	-0.604901
H	4.531668	-0.177875	1.370354
H	2.069925	1.624299	-1.642175
H	3.307052	-2.261447	1.117661
H	0.878169	-0.468720	-1.914200
H	0.836273	-2.910444	-1.586019
H	1.913658	-3.669463	-0.427489
H	-0.722286	-1.043892	2.568270

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	1.706761
S2	C22	1.756289
S2	C21	1.834148
O3	C20	1.219970
N4	N5	1.320641
N4	C20	1.382092
N4	C7	1.504943
N5	C24	1.287496
C6	C9	1.533415
C6	C10	1.533932
C6	C11	1.527989
C6	C8	1.524904
C7	C13	1.526282
C7	C14	1.529278
C7	C12	1.528415
C8	C15	1.399171
C8	C16	1.391299
C9	H26	1.091785
C9	H25	1.092205
C9	H27	1.090984
C10	H29	1.092423
C10	H28	1.091977
C10	H30	1.091194
C11	H32	1.091675
C11	H33	1.091896
C11	H31	1.091441
C12	H34	1.086879
C12	H35	1.091302
C12	H36	1.090677
C13	H37	1.088769
C13	H39	1.090236
C13	H38	1.089605
C14	H42	1.086182
C14	H40	1.090599
C14	H41	1.091362
C15	H43	1.083429
C15	C18	1.382815
C16	H44	1.081440
C16	C19	1.390653
C17	C21	1.492717
C17	C19	1.388215
C17	C18	1.393758
C18	H45	1.084113
C19	H46	1.083896
C20	C23	1.457254
C21	H48	1.091764
C21	H47	1.088018
C22	C23	1.355099
C22	C24	1.422260
C24	H49	1.081852

Solvation input


CPCM Dielectric	-0.02190619Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.30997083	Eh
Nuclear Repulsion	2433.77117416	Eh
Electronic Energy	-4216.08114499	Eh
One Electron Energy	-7278.93418284	Eh
Two Electron Energy	3062.85303784	Eh
Potential Energy	-3559.02892085	Eh
Kinetic Energy	1776.71895002	Eh
Virial Ratio	2.00314682
Dispersion correction	-0.026182923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.56056	-18.28809	1.27247
y	37.63769	-37.09137	0.54633
z	11.17516	-9.94477	1.23039
μ [Debye]			4.70852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30997083	Eh
Final Single Point Energy	-1782.33615375
CPCM Dielectric	-0.02190619	Eh
Nuclear Repulsion	2433.77117416	Eh
Dispersion correction	-0.026182923	Eh

Report data

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