Pyridaben_CONF132_water

Title:	Pyridaben_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345979
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_CONF132_water
Cl	-1.355349	-2.067481	2.664187
S	-0.145267	-3.399702	0.034348
O	-2.626406	0.481023	2.139917
N	-2.221877	0.576268	-0.115375
N	-1.783080	0.007109	-1.226517
C	3.330941	2.330030	-0.453564
C	-2.812855	1.950780	-0.276232
C	2.878723	0.888163	-0.653281
C	2.083649	3.164210	-0.128721
C	4.329430	2.457044	0.699463
C	3.995887	2.894599	-1.711666
C	-2.038692	2.949737	0.586031
C	-4.297905	1.921458	0.085729
C	-2.683655	2.393591	-1.730626
C	2.773596	0.002412	0.422113
C	2.463610	0.422843	-1.899281
C	1.827003	-1.720306	-0.979974
C	2.260050	-1.274582	0.265176
C	1.943406	-0.854415	-2.059497
C	-2.172444	-0.029822	1.124374
C	1.201735	-3.070193	-1.165088
C	-0.996473	-1.874023	0.009183
C	-1.503972	-1.317343	1.135687
C	-1.212343	-1.146390	-1.193631
H	1.590978	2.803247	0.776179
H	2.350141	4.211728	0.030469
H	1.357542	3.124162	-0.943448
H	4.670265	3.490760	0.778022
H	3.896177	2.192901	1.664435
H	5.208992	1.830385	0.540973
H	4.350625	3.908037	-1.517543
H	4.856425	2.295937	-2.016076
H	3.312895	2.956395	-2.559144
H	-2.409213	3.953077	0.373285
H	-0.974643	2.934005	0.342962
H	-2.152121	2.780552	1.653227
H	-4.731424	2.899033	-0.127508
H	-4.479772	1.705989	1.135390
H	-4.831715	1.185464	-0.517043
H	-3.235009	1.755570	-2.419287
H	-1.646894	2.447785	-2.061798
H	-3.105041	3.396492	-1.801668
H	3.079116	0.308006	1.413831
H	2.518743	1.061650	-2.770389
H	2.174205	-1.919527	1.131843
H	1.608759	-1.172130	-3.040166
H	0.840627	-3.200756	-2.184463
H	1.908275	-3.879102	-0.967423
H	-0.909024	-1.546284	-2.150740

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	1.709125
S2	C21	1.833477
S2	C22	1.747250
O3	C20	1.224080
N4	N5	1.323299
N4	C20	1.380857
N4	C7	1.504797
N5	C24	1.287394
C6	C10	1.530550
C6	C9	1.535290
C6	C11	1.530919
C6	C8	1.524260
C7	C14	1.525790
C7	C13	1.528806
C7	C12	1.529948
C8	C15	1.397168
C8	C16	1.393326
C9	H26	1.092544
C9	H25	1.091725
C9	H27	1.092069
C10	H29	1.090253
C10	H28	1.091288
C10	H30	1.091536
C11	H31	1.091137
C11	H32	1.091599
C11	H33	1.090191
C12	H36	1.086461
C12	H35	1.091572
C12	H34	1.090522
C13	H38	1.086872
C13	H37	1.090441
C13	H39	1.090859
C14	H41	1.089718
C14	H42	1.090148
C14	H40	1.088722
C15	H43	1.081774
C15	C18	1.385306
C16	C19	1.388405
C16	H44	1.081639
C17	C21	1.499140
C17	C19	1.388772
C17	C18	1.391617
C18	H45	1.083714
C19	H46	1.083810
C20	C23	1.450756
C21	H48	1.092064
C21	H47	1.089298
C22	C23	1.355160
C22	C24	1.422256
C24	H49	1.080729

Solvation input


CPCM Dielectric	-0.03046792Eh
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	-1782.29639386	Eh
Nuclear Repulsion	2506.29401334	Eh
Electronic Energy	-4288.59040721	Eh
One Electron Energy	-7424.09006889	Eh
Two Electron Energy	3135.49966169	Eh
Potential Energy	-3559.03022593	Eh
Kinetic Energy	1776.73383206	Eh
Virial Ratio	2.00313078
Dispersion correction	-0.028404591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.00160	-14.72779	1.27380
y	40.29209	-39.98972	0.30237
z	-17.87489	15.31793	-2.55696
μ [Debye]			7.30167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29639386	Eh
Final Single Point Energy	-1782.32479845
CPCM Dielectric	-0.03046792	Eh
Nuclear Repulsion	2506.29401334	Eh
Dispersion correction	-0.028404591	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License