Pyridaben_CONF135_water

Title:	Pyridaben_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345977
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_CONF135_water
Cl	-1.169565	-2.498776	2.220391
S	-0.308211	-3.180444	-0.889192
O	-2.426551	0.082557	2.433213
N	-2.474218	0.603563	0.199207
N	-2.160781	0.314338	-1.052016
C	3.584840	2.320360	-1.001453
C	-3.182916	1.916024	0.405456
C	2.987374	0.946111	-0.724939
C	5.088686	2.172461	-1.263238
C	2.911588	2.928564	-2.237555
C	3.392574	3.280927	0.170152
C	-4.535306	1.681558	1.079742
C	-3.443816	2.571505	-0.947299
C	-2.293933	2.851625	1.224318
C	3.053831	-0.051121	-1.704686
C	2.372488	0.615893	0.478246
C	1.914646	-1.633721	-0.282402
C	2.524202	-1.310970	-1.493754
C	1.845949	-0.652806	0.697372
C	-2.160832	-0.204116	1.274254
C	1.319630	-2.983892	-0.056307
C	-1.145505	-1.730290	-0.360013
C	-1.491681	-1.444919	0.917816
C	-1.527069	-0.771663	-1.334797
H	5.601892	1.751459	-0.396587
H	5.294214	1.527034	-2.118353
H	5.535468	3.146588	-1.473094
H	3.327929	3.916017	-2.447660
H	3.057991	2.316832	-3.128740
H	1.836891	3.046000	-2.085926
H	3.877537	2.923697	1.080336
H	3.833725	4.248787	-0.073642
H	2.337679	3.450880	0.394125
H	-5.072958	2.629271	1.115463
H	-4.456364	1.314553	2.098675
H	-5.142855	0.981299	0.504943
H	-3.967479	3.507947	-0.755273
H	-4.079126	1.965674	-1.592166
H	-2.529132	2.809970	-1.487104
H	-1.329377	2.998771	0.736430
H	-2.118507	2.502695	2.238344
H	-2.780408	3.824920	1.292693
H	3.531132	0.155646	-2.654960
H	2.294020	1.343749	1.274149
H	2.589181	-2.056393	-2.277790
H	1.387780	-0.874917	1.653881
H	1.923119	-3.772113	-0.509217
H	1.220074	-3.213355	1.002745
H	-1.293294	-0.929037	-2.378639

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	1.706187
S2	C21	1.839075
S2	C22	1.756143
O3	C20	1.223100
N4	N5	1.321913
N4	C20	1.380682
N4	C7	1.505771
N5	C24	1.288780
C6	C9	1.533610
C6	C11	1.527191
C6	C10	1.533339
C6	C8	1.523806
C7	C13	1.525670
C7	C12	1.529246
C7	C14	1.528455
C8	C15	1.399569
C8	C16	1.390965
C9	H25	1.091653
C9	H27	1.092052
C9	H26	1.090889
C10	H29	1.090807
C10	H30	1.091676
C10	H28	1.092038
C11	H33	1.091719
C11	H32	1.091239
C11	H31	1.091438
C12	H35	1.085886
C12	H34	1.090186
C12	H36	1.090813
C13	H39	1.088532
C13	H37	1.089964
C13	H38	1.089267
C14	H40	1.090896
C14	H42	1.090246
C14	H41	1.086635
C15	H43	1.083323
C15	C18	1.382830
C16	H44	1.081385
C16	C19	1.390991
C17	C21	1.492690
C17	C19	1.388118
C17	C18	1.393951
C18	H45	1.083785
C19	H46	1.083587
C20	C23	1.454099
C21	H47	1.091155
C21	H48	1.088189
C22	C24	1.419423
C22	C23	1.354297
C24	H49	1.081214

Solvation input


CPCM Dielectric	-0.02649772Eh
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	-1782.29684413	Eh
Nuclear Repulsion	2478.90009944	Eh
Electronic Energy	-4261.19694357	Eh
One Electron Energy	-7369.27309525	Eh
Two Electron Energy	3108.07615168	Eh
Potential Energy	-3559.03427424	Eh
Kinetic Energy	1776.73743012	Eh
Virial Ratio	2.00312900
Dispersion correction	-0.027427734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.80324	-14.85965	0.94359
y	41.15587	-40.42102	0.73485
z	-12.60588	10.95051	-1.65537
μ [Debye]			5.19088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29684413	Eh
Final Single Point Energy	-1782.32427186
CPCM Dielectric	-0.02649772	Eh
Nuclear Repulsion	2478.90009944	Eh
Dispersion correction	-0.027427734	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License