Pyridaben_CONF11_water

Title:	Pyridaben_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345996
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_CONF11_water
Cl	0.327036	-0.972569	2.149726
S	-0.332705	-3.447160	0.108686
O	-1.178123	1.380512	1.487228
N	-2.533435	0.460520	-0.116228
N	-2.886918	-0.568706	-0.872892
C	3.240347	1.999934	0.074963
C	-3.257062	1.749739	-0.398996
C	2.654105	0.690206	-0.435441
C	2.512170	3.218009	-0.490631
C	3.098433	2.023423	1.603079
C	4.721072	2.099284	-0.306230
C	-3.938239	2.260667	0.871116
C	-4.342488	1.506160	-1.442801
C	-2.265761	2.765119	-0.969057
C	1.532736	0.637414	-1.256206
C	3.210561	-0.528081	-0.030697
C	1.474516	-1.777496	-1.144925
C	0.956898	-0.576520	-1.610546
C	2.630761	-1.736401	-0.368559
C	-1.532338	0.411148	0.828687
C	0.727818	-3.049818	-1.359100
C	-1.217041	-1.926214	0.158015
C	-0.893535	-0.891386	0.968158
C	-2.274911	-1.696432	-0.760084
H	2.962138	4.130488	-0.096432
H	2.574933	3.266708	-1.579266
H	1.456177	3.230363	-0.212856
H	3.484375	2.960732	2.009676
H	2.050922	1.934698	1.899654
H	3.648460	1.208373	2.075662
H	5.146098	3.034155	0.064817
H	5.310732	1.284022	0.114852
H	4.852579	2.081845	-1.389688
H	-4.539615	3.133502	0.615511
H	-3.241141	2.560900	1.647680
H	-4.611872	1.507174	1.281481
H	-4.853487	2.455355	-1.604633
H	-5.087040	0.783122	-1.111968
H	-3.943042	1.179441	-2.401142
H	-1.786760	2.374253	-1.868190
H	-1.491487	3.054785	-0.263231
H	-2.808620	3.668110	-1.250080
H	1.067478	1.545100	-1.616428
H	4.096500	-0.537098	0.592876
H	0.073051	-0.580218	-2.238238
H	3.062432	-2.659164	0.001422
H	0.092340	-3.010194	-2.242999
H	1.385841	-3.915088	-1.449214
H	-2.610276	-2.487852	-1.416904

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	1.700731
S2	C22	1.760046
S2	C21	1.853911
O3	C20	1.224259
N4	C20	1.377497
N4	N5	1.325442
N4	C7	1.505217
N5	C24	1.288039
C6	C10	1.534871
C6	C11	1.532229
C6	C9	1.527693
C6	C8	1.523017
C7	C12	1.529129
C7	C13	1.525454
C7	C14	1.529262
C8	C15	1.390651
C8	C16	1.399173
C9	H25	1.091092
C9	H26	1.091530
C9	H27	1.091986
C10	H29	1.092295
C10	H28	1.092163
C10	H30	1.090950
C11	H33	1.091549
C11	H31	1.091928
C11	H32	1.090716
C12	H35	1.085881
C12	H34	1.090334
C12	H36	1.090840
C13	H37	1.090083
C13	H38	1.089308
C13	H39	1.088448
C14	H42	1.090441
C14	H40	1.091173
C14	H41	1.087013
C15	H43	1.081720
C15	C18	1.389526
C16	C19	1.382156
C16	H44	1.083426
C17	C19	1.393318
C17	C21	1.490715
C17	C18	1.388191
C18	H45	1.084065
C19	H46	1.083844
C20	C23	1.457435
C21	H48	1.090783
C21	H47	1.089348
C22	C24	1.419435
C22	C23	1.353461
C24	H49	1.081771

Solvation input


CPCM Dielectric	-0.02865909Eh
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	-1782.29340878	Eh
Nuclear Repulsion	2574.25810446	Eh
Electronic Energy	-4356.55151324	Eh
One Electron Energy	-7560.61217041	Eh
Two Electron Energy	3204.06065717	Eh
Potential Energy	-3559.04590540	Eh
Kinetic Energy	1776.75249662	Eh
Virial Ratio	2.00311856
Dispersion correction	-0.031635985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60507	-6.04091	-0.43583
y	31.98532	-32.39698	-0.41167
z	-13.04111	11.21679	-1.82432
μ [Debye]			4.88103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29340878	Eh
Final Single Point Energy	-1782.32504476
CPCM Dielectric	-0.02865909	Eh
Nuclear Repulsion	2574.25810446	Eh
Dispersion correction	-0.031635985	Eh

Report data

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