Pyridaben_CONF119_water

Title:	Pyridaben_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345989
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_CONF119_water
Cl	-2.615332	-2.269892	-1.877416
S	-0.093315	-3.146902	-0.228265
O	-3.830368	0.169416	-0.894777
N	-2.402556	0.541208	0.864391
N	-1.383346	0.155486	1.611727
C	4.036704	2.287264	-0.664382
C	-3.067167	1.825867	1.280907
C	3.395625	0.931830	-0.390362
C	5.526046	2.227474	-0.304334
C	3.910160	2.704189	-2.128608
C	3.348354	3.351902	0.199534
C	-4.515517	1.552239	1.685874
C	-2.978420	2.844621	0.144215
C	-2.338233	2.407724	2.488517
C	2.787956	0.162688	-1.380291
C	3.388143	0.417795	0.907754
C	2.162892	-1.544436	0.210569
C	2.182474	-1.053185	-1.088043
C	2.781078	-0.790891	1.204511
C	-2.864608	-0.174203	-0.224154
C	1.514315	-2.850430	0.572508
C	-1.010412	-1.730898	0.203168
C	-2.096507	-1.361786	-0.523786
C	-0.714809	-0.908176	1.325633
H	5.683404	1.974916	0.745129
H	6.050239	1.485461	-0.909227
H	5.998575	3.195721	-0.482690
H	4.375174	3.680714	-2.273001
H	4.408622	2.004408	-2.801712
H	2.868285	2.790746	-2.442485
H	2.282867	3.418031	-0.028448
H	3.448876	3.143718	1.265436
H	3.790196	4.333228	0.015237
H	-4.950242	2.472338	2.076889
H	-4.562428	0.803041	2.477500
H	-5.139288	1.221147	0.860126
H	-3.544368	2.558895	-0.737939
H	-1.941103	3.013761	-0.148347
H	-3.379509	3.795283	0.496992
H	-1.297637	2.648856	2.275260
H	-2.371247	1.754126	3.358530
H	-2.844736	3.336063	2.753258
H	2.768103	0.505054	-2.405899
H	3.851884	0.972142	1.714480
H	1.709021	-1.609636	-1.888007
H	2.778575	-1.149129	2.227398
H	2.111395	-3.697770	0.226206
H	1.423998	-2.958019	1.653263
H	0.081586	-1.150600	2.013010

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	1.710599
S2	C21	1.820332
S2	C22	1.741341
O3	C20	1.224950
N4	N5	1.321394
N4	C20	1.382113
N4	C7	1.505172
N5	C24	1.288475
C6	C10	1.527677
C6	C9	1.533411
C6	C11	1.534155
C6	C8	1.524228
C7	C12	1.528590
C7	C13	1.528988
C7	C14	1.525852
C8	C15	1.393126
C8	C16	1.396207
C9	H25	1.090834
C9	H27	1.092061
C9	H26	1.091447
C10	H30	1.091565
C10	H28	1.091187
C10	H29	1.091433
C11	H32	1.090684
C11	H31	1.091610
C11	H33	1.091875
C12	H36	1.086541
C12	H34	1.090165
C12	H35	1.090949
C13	H38	1.090975
C13	H39	1.090450
C13	H37	1.086339
C14	H41	1.088670
C14	H40	1.089249
C14	H42	1.090159
C15	C18	1.389376
C15	H43	1.081425
C16	C19	1.384743
C16	H44	1.083127
C17	C21	1.502422
C17	C19	1.392086
C17	C18	1.388562
C18	H45	1.083392
C19	H46	1.083807
C20	C23	1.445722
C21	H47	1.092893
C21	H48	1.089846
C22	C23	1.358053
C22	C24	1.422737
C24	H49	1.079584

Solvation input


CPCM Dielectric	-0.03140232Eh
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	-1782.29987059	Eh
Nuclear Repulsion	2432.93433456	Eh
Electronic Energy	-4215.23420516	Eh
One Electron Energy	-7277.22789643	Eh
Two Electron Energy	3061.99369128	Eh
Potential Energy	-3559.02743883	Eh
Kinetic Energy	1776.72756824	Eh
Virial Ratio	2.00313627
Dispersion correction	-0.025651889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.61842	-23.09234	2.52608
y	39.68762	-39.25725	0.43037
z	12.01494	-10.11610	1.89884
μ [Debye]			8.10666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29987059	Eh
Final Single Point Energy	-1782.32552248
CPCM Dielectric	-0.03140232	Eh
Nuclear Repulsion	2432.93433456	Eh
Dispersion correction	-0.025651889	Eh

Report data

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