tolfenpyrad_CONF373_water

Title:	tolfenpyrad_CONF373_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/220435
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF373_water
Cl	1.278922	-1.289331	-0.429639
O	-3.826136	1.343394	0.892791
O	3.000675	2.537796	0.906600
N	4.710159	0.117196	0.595144
N	2.109840	1.861007	-1.065145
N	4.981005	-1.176664	0.702548
C	3.450158	0.339388	0.167194
C	3.882206	-1.833428	0.372664
C	2.887821	-0.912414	0.018166
C	1.166292	2.954976	-1.229934
C	3.800863	-3.319801	0.380581
C	-0.187303	2.583778	-0.687356
C	2.838534	1.683586	0.041550
C	5.769305	1.086315	0.785965
C	-0.503451	2.784649	0.652542
C	-1.123806	1.957566	-1.504581
C	3.899882	-3.919588	-1.019301
C	-2.626427	1.715680	0.342559
C	-1.712639	2.348149	1.172473
C	-2.342840	1.528301	-1.004485
C	-4.367418	0.120411	0.577909
C	-5.606110	-2.332248	0.043188
C	-3.593876	-1.016956	0.388888
C	-5.750522	0.042914	0.507726
C	-4.219745	-2.225732	0.118310
C	-6.356593	-1.176734	0.248250
C	-6.272863	-3.649590	-0.220406
H	1.103459	3.178161	-2.294030
H	1.560878	3.842532	-0.739274
H	4.602317	-3.712266	1.007654
H	2.861552	-3.627777	0.845046
H	2.008644	1.086200	-1.703772
H	5.419226	1.926636	1.375614
H	6.142012	1.447190	-0.171038
H	6.577157	0.597125	1.319791
H	0.204019	3.277429	1.307501
H	-0.901685	1.802573	-2.553712
H	4.846524	-3.658622	-1.492901
H	3.836904	-5.006920	-0.975242
H	3.094470	-3.567565	-1.664378
H	-1.946716	2.500825	2.218358
H	-3.059686	1.053270	-1.662283
H	-6.350326	0.932103	0.655466
H	-3.606994	-3.106396	-0.032630
H	-7.437647	-1.223246	0.193639
H	-7.180067	-3.527306	-0.811964
H	-6.561233	-4.140351	0.711547
H	-5.613146	-4.332887	-0.754240
H	-2.513474	-0.975824	0.449909

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	C9	1.712061
O2	C21	1.373981
O2	C18	1.371369
O3	C13	1.226489
N4	C14	1.448238
N4	C7	1.349116
N4	N6	1.326260
N5	C10	1.454031
N5	C13	1.336880
N5	H32	1.009163
N6	C8	1.321939
C7	C13	1.482140
C7	C9	1.380377
C8	C11	1.488618
C8	C9	1.400977
C10	C12	1.504792
C10	H28	1.089064
C10	H29	1.088210
C11	C17	1.526178
C11	H31	1.092191
C11	H30	1.090678
C12	C16	1.391774
C12	C15	1.391268
C14	H34	1.088575
C14	H35	1.084851
C14	H33	1.084611
C15	C19	1.386721
C15	H36	1.082736
C16	C20	1.385788
C16	H37	1.083530
C17	H40	1.090290
C17	H38	1.090198
C17	H39	1.090045
C18	C20	1.389266
C18	C19	1.387005
C19	H41	1.082579
C20	H42	1.082691
C21	C23	1.388416
C21	C24	1.387050
C22	C27	1.499810
C22	C26	1.393014
C22	C25	1.392479
C23	C25	1.387827
C23	H49	1.082905
C24	C26	1.386431
C24	H43	1.082704
C25	H44	1.083428
C26	H45	1.083431
C27	H47	1.092035
C27	H46	1.089914
C27	H48	1.089541

Solvation input


CPCM Dielectric	-0.03694655Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.51109291	Eh
Nuclear Repulsion	2502.38981796	Eh
Electronic Energy	-4090.90091087	Eh
One Electron Energy	-7143.04219976	Eh
Two Electron Energy	3052.14128888	Eh
Potential Energy	-3171.42792320	Eh
Kinetic Energy	1582.91683029	Eh
Virial Ratio	2.00353415
Dispersion correction	-0.023778903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.92811	3.75908	-0.16903
y	-12.36741	11.63894	-0.72848
z	-4.56828	2.49139	-2.07689
μ [Debye]			5.61083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.51109291	Eh
CPCM Dielectric	-0.03694655	Eh
Nuclear Repulsion	2502.38981796	Eh
Dispersion correction	-0.023778903	Eh

Report data

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