Pyridaben_CONF123_water

Title:	Pyridaben_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345985
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_CONF123_water
Cl	-2.104273	-2.506715	2.459107
S	0.107867	-2.708783	0.280894
O	-3.960291	-0.322279	2.022579
N	-2.976100	0.547740	0.138852
N	-2.040789	0.490117	-0.789024
C	4.906116	2.108286	-0.790419
C	-3.989889	1.648244	-0.025806
C	3.916056	0.955032	-0.899726
C	4.518137	2.998949	0.395995
C	6.314980	1.546835	-0.563449
C	4.929469	2.970547	-2.051139
C	-4.023847	2.528869	1.223650
C	-5.357679	1.034951	-0.323161
C	-3.593800	2.530001	-1.205883
C	3.757977	0.066894	0.169432
C	3.140452	0.728261	-2.031636
C	2.099597	-1.211267	-1.029404
C	2.870501	-0.992844	0.110115
C	2.247192	-0.335373	-2.095148
C	-3.073826	-0.360609	1.177553
C	1.178092	-2.390219	-1.152938
C	-1.074118	-1.435093	0.228971
C	-2.039948	-1.367030	1.183644
C	-1.137122	-0.428720	-0.773376
H	5.218372	3.831630	0.489900
H	3.518724	3.418107	0.265846
H	4.530696	2.453377	1.340513
H	7.038876	2.360727	-0.484727
H	6.380450	0.960917	0.354484
H	6.624555	0.906222	-1.391373
H	5.645741	3.784003	-1.925085
H	5.233824	2.403569	-2.932892
H	3.957882	3.422237	-2.259328
H	-4.670458	3.383914	1.025408
H	-3.031450	2.915976	1.458006
H	-4.414739	2.022379	2.100559
H	-6.068707	1.837970	-0.518959
H	-5.750848	0.444003	0.499937
H	-5.317143	0.406247	-1.213593
H	-3.577984	1.992051	-2.151737
H	-2.626656	3.010393	-1.063243
H	-4.343193	3.317564	-1.286390
H	4.340812	0.199918	1.072840
H	3.214959	1.380929	-2.890459
H	2.779803	-1.655179	0.962880
H	1.660050	-0.480909	-2.994698
H	0.577761	-2.338730	-2.061587
H	1.753252	-3.317156	-1.221638
H	-0.425474	-0.381235	-1.583053

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	1.711673
S2	C21	1.817344
S2	C22	1.738410
O3	C20	1.225299
N4	C7	1.505320
N4	N5	1.318742
N4	C20	1.383311
N5	C24	1.288845
C6	C10	1.533506
C6	C11	1.527565
C6	C9	1.533423
C6	C8	1.523864
C7	C13	1.528201
C7	C12	1.528985
C7	C14	1.525439
C8	C15	1.398884
C8	C16	1.390758
C9	H27	1.090835
C9	H26	1.091540
C9	H25	1.092019
C10	H28	1.092082
C10	H29	1.090957
C10	H30	1.091641
C11	H31	1.091167
C11	H32	1.091597
C11	H33	1.091489
C12	H35	1.090700
C12	H34	1.090187
C12	H36	1.085494
C13	H37	1.090292
C13	H39	1.090771
C13	H38	1.086872
C14	H41	1.089261
C14	H40	1.088246
C14	H42	1.090104
C15	H43	1.083300
C15	C18	1.383538
C16	H44	1.081251
C16	C19	1.390419
C17	C21	1.501453
C17	C19	1.387366
C17	C18	1.393020
C18	H45	1.083569
C19	H46	1.084023
C20	C23	1.442853
C21	H48	1.093042
C21	H47	1.090271
C22	C24	1.421779
C22	C23	1.359728
C24	H49	1.079016

Solvation input


CPCM Dielectric	-0.03160081Eh
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	-1782.30077623	Eh
Nuclear Repulsion	2367.69744678	Eh
Electronic Energy	-4149.99822301	Eh
One Electron Energy	-7146.55594959	Eh
Two Electron Energy	2996.55772658	Eh
Potential Energy	-3559.03154621	Eh
Kinetic Energy	1776.73076998	Eh
Virial Ratio	2.00313497
Dispersion correction	-0.024408042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.31288	-21.30373	2.00915
y	37.63131	-36.80327	0.82805
z	-18.75970	16.27066	-2.48904
μ [Debye]			8.39857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30077623	Eh
Final Single Point Energy	-1782.32518428
CPCM Dielectric	-0.03160081	Eh
Nuclear Repulsion	2367.69744678	Eh
Dispersion correction	-0.024408042	Eh

Report data

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