Pyridaben_CONF82_water

Title:	Pyridaben_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345921
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_CONF82_water
Cl	-1.909628	-1.731144	-2.437585
S	-0.224480	-3.392235	-0.286869
O	-2.956033	0.738785	-1.362816
N	-2.124484	0.536191	0.766066
N	-1.470293	-0.162122	1.680267
C	3.371833	2.275837	-0.272303
C	-2.655422	1.867978	1.224082
C	2.912035	0.843528	-0.030536
C	4.616848	2.272261	-1.166507
C	2.243886	3.045135	-0.972093
C	3.713437	3.001922	1.027702
C	-4.181462	1.877839	1.130724
C	-2.026269	2.986087	0.392070
C	-2.268918	2.095285	2.682389
C	2.572302	0.027920	-1.116170
C	2.782106	0.294894	1.240222
C	1.957141	-1.793431	0.341371
C	2.104417	-1.261023	-0.938754
C	2.308744	-1.000191	1.423001
C	-2.331129	0.098756	-0.526905
C	1.381326	-3.158134	0.567756
C	-1.007263	-1.875222	0.088673
C	-1.718134	-1.180607	-0.831963
C	-0.942204	-1.298721	1.386911
H	5.439617	1.728850	-0.698335
H	4.424245	1.814530	-2.137744
H	4.954707	3.294611	-1.348505
H	2.544207	4.079355	-1.153943
H	1.984900	2.604806	-1.935951
H	1.339134	3.063725	-0.360113
H	2.853481	3.073513	1.695992
H	4.524535	2.513953	1.571288
H	4.037100	4.019783	0.805122
H	-4.552108	2.812916	1.551370
H	-4.612292	1.061707	1.712236
H	-4.551739	1.808359	0.111702
H	-2.322043	2.965465	-0.653254
H	-0.936457	2.946384	0.444285
H	-2.340567	3.946289	0.802359
H	-1.190431	2.120336	2.832328
H	-2.694871	1.351280	3.353689
H	-2.665638	3.068026	2.973323
H	2.660238	0.408509	-2.126713
H	3.031942	0.873516	2.118840
H	1.828786	-1.850038	-1.805620
H	2.198586	-1.387256	2.429162
H	2.006829	-3.944142	0.139426
H	1.277891	-3.370551	1.631000
H	-0.443986	-1.808850	2.199442

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	1.708152
S2	C22	1.747887
S2	C21	1.834067
O3	C20	1.224291
N4	N5	1.323394
N4	C20	1.380516
N4	C7	1.505101
N5	C24	1.287165
C6	C10	1.534207
C6	C11	1.527713
C6	C9	1.532865
C6	C8	1.523606
C7	C12	1.528925
C7	C14	1.525684
C7	C13	1.529132
C8	C15	1.399727
C8	C16	1.390218
C9	H25	1.091526
C9	H26	1.090832
C9	H27	1.092003
C10	H30	1.092447
C10	H28	1.092187
C10	H29	1.090865
C11	H33	1.091027
C11	H32	1.091549
C11	H31	1.091449
C12	H34	1.090271
C12	H36	1.086434
C12	H35	1.090799
C13	H37	1.086559
C13	H38	1.091784
C13	H39	1.090462
C14	H41	1.088863
C14	H40	1.089148
C14	H42	1.090071
C15	H43	1.083410
C15	C18	1.382667
C16	C19	1.390944
C16	H44	1.081291
C17	C19	1.386643
C17	C21	1.498408
C17	C18	1.394227
C18	H45	1.083683
C19	H46	1.083658
C20	C23	1.451066
C21	H47	1.092030
C21	H48	1.089177
C22	C23	1.354769
C22	C24	1.421973
C24	H49	1.081046

Solvation input


CPCM Dielectric	-0.03095171Eh
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	-1782.29734808	Eh
Nuclear Repulsion	2507.99197712	Eh
Electronic Energy	-4290.28932520	Eh
One Electron Energy	-7427.55616665	Eh
Two Electron Energy	3137.26684144	Eh
Potential Energy	-3559.03834958	Eh
Kinetic Energy	1776.74100150	Eh
Virial Ratio	2.00312727
Dispersion correction	-0.028156751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.10726	-18.33086	1.77641
y	37.69594	-37.72032	-0.02438
z	16.61238	-14.42835	2.18403
μ [Debye]			7.15604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29734808	Eh
Final Single Point Energy	-1782.32550483
CPCM Dielectric	-0.03095171	Eh
Nuclear Repulsion	2507.99197712	Eh
Dispersion correction	-0.028156751	Eh

Report data

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