Pyridaben_CONF105_water

Title:	Pyridaben_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346000
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_CONF105_water
Cl	-2.732114	-2.672746	-1.688546
S	0.017181	-2.772076	-0.246669
O	-4.359003	-0.385475	-0.931944
N	-2.882302	0.562503	0.548044
N	-1.731659	0.528838	1.191897
C	4.857148	2.140682	-0.398194
C	-3.781137	1.724489	0.878950
C	3.964188	0.938027	-0.115839
C	5.238212	2.246198	-1.873314
C	4.115246	3.421255	0.003798
C	6.145519	2.023230	0.424742
C	-3.085828	2.634796	1.886558
C	-5.072778	1.211553	1.515302
C	-4.057596	2.542978	-0.382343
C	3.538023	0.054908	-1.106252
C	3.530123	0.689313	1.187344
C	2.282321	-1.257233	0.486193
C	2.712562	-1.023043	-0.813001
C	2.707089	-0.384235	1.483885
C	-3.276379	-0.406052	-0.358309
C	1.430539	-2.439992	0.847728
C	-1.103800	-1.481180	0.075394
C	-2.301321	-1.449901	-0.569746
C	-0.879400	-0.417909	0.992885
H	5.874176	3.119693	-2.025494
H	5.795899	1.373330	-2.217820
H	4.364618	2.364459	-2.516859
H	3.195507	3.542513	-0.571380
H	3.850000	3.424934	1.061908
H	4.741055	4.297022	-0.180215
H	6.795240	2.879792	0.233533
H	5.947475	1.996174	1.497109
H	6.701321	1.120108	0.165605
H	-2.880501	2.139243	2.833890
H	-3.761799	3.465281	2.089342
H	-2.155984	3.053833	1.504908
H	-5.689542	0.633885	0.832815
H	-5.663248	2.066210	1.846477
H	-4.859397	0.600291	2.393249
H	-4.620147	3.433825	-0.101820
H	-4.642728	2.008308	-1.124684
H	-3.127200	2.874457	-0.845259
H	3.844754	0.193925	-2.133958
H	3.832388	1.344741	1.994952
H	2.401043	-1.680965	-1.615570
H	2.387109	-0.542975	2.507416
H	2.005609	-3.365416	0.762790
H	1.090540	-2.387008	1.882394
H	0.023431	-0.346913	1.579107

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	1.712497
S2	C21	1.818121
S2	C22	1.739752
O3	C20	1.225380
N4	N5	1.318961
N4	C20	1.383789
N4	C7	1.505860
N5	C24	1.289295
C6	C9	1.527194
C6	C10	1.533585
C6	C11	1.533271
C6	C8	1.524297
C7	C14	1.528795
C7	C13	1.528523
C7	C12	1.525578
C8	C15	1.393712
C8	C16	1.395907
C9	H26	1.091603
C9	H25	1.091147
C9	H27	1.091468
C10	H30	1.092001
C10	H29	1.090856
C10	H28	1.091537
C11	H32	1.090837
C11	H31	1.091969
C11	H33	1.091649
C12	H36	1.088971
C12	H35	1.089846
C12	H34	1.088655
C13	H37	1.086226
C13	H38	1.090307
C13	H39	1.090855
C14	H42	1.090782
C14	H40	1.090305
C14	H41	1.085966
C15	H43	1.081475
C15	C18	1.389014
C16	C19	1.384856
C16	H44	1.083135
C17	C21	1.501719
C17	C19	1.392100
C17	C18	1.388473
C18	H45	1.083523
C19	H46	1.084067
C20	C23	1.443975
C21	H47	1.092854
C21	H48	1.090385
C22	C23	1.360603
C22	C24	1.422213
C24	H49	1.078796

Solvation input


CPCM Dielectric	-0.03140848Eh
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	-1782.30059328	Eh
Nuclear Repulsion	2371.34265316	Eh
Electronic Energy	-4153.64324644	Eh
One Electron Energy	-7153.85879072	Eh
Two Electron Energy	3000.21554428	Eh
Potential Energy	-3559.01624202	Eh
Kinetic Energy	1776.71564875	Eh
Virial Ratio	2.00314341
Dispersion correction	-0.024489476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.53081	-24.91896	2.61186
y	39.39189	-38.44205	0.94984
z	11.41235	-9.56167	1.85068
μ [Debye]			8.48710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30059328	Eh
Final Single Point Energy	-1782.32508275
CPCM Dielectric	-0.03140848	Eh
Nuclear Repulsion	2371.34265316	Eh
Dispersion correction	-0.024489476	Eh

Report data

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