tolfenpyrad_CONF40_water

Title:	tolfenpyrad_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/220406
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF40_water
Cl	2.572095	-1.798967	0.253760
O	-3.616123	-0.524357	-1.211900
O	2.810570	2.661004	-0.521015
N	5.163617	0.952739	-0.473955
N	1.969433	1.314271	1.096377
N	5.918892	-0.112413	-0.696998
C	3.909971	0.620727	-0.095296
C	5.166251	-1.177785	-0.480216
C	3.888492	-0.761404	-0.091263
C	0.738954	2.046109	1.337682
C	5.678551	-2.569594	-0.610507
C	-0.446635	1.392963	0.677074
C	2.847493	1.625990	0.137432
C	5.743816	2.273973	-0.618304
C	-1.396197	0.713294	1.430895
C	-0.598387	1.424756	-0.707211
C	6.022766	-3.192649	0.739367
C	-2.606901	0.125550	-0.548933
C	-2.475202	0.078062	0.831526
C	-1.671760	0.801349	-1.321504
C	-4.889832	-0.496914	-0.694040
C	-7.532127	-0.521748	0.223050
C	-5.621684	-1.673499	-0.726837
C	-5.461258	0.670008	-0.206465
C	-6.933478	-1.675934	-0.275746
C	-6.770758	0.644654	0.250556
C	-8.957775	-0.528650	0.687114
H	0.866443	3.069207	0.988646
H	0.584446	2.096653	2.415035
H	4.930529	-3.183672	-1.116659
H	6.561505	-2.563365	-1.251017
H	2.066837	0.437693	1.586635
H	5.354548	2.782962	-1.495998
H	6.815456	2.145786	-0.730115
H	5.553048	2.876603	0.265715
H	-1.294211	0.670133	2.508651
H	0.122704	1.951822	-1.319882
H	6.398162	-4.207733	0.609048
H	6.791462	-2.615845	1.254120
H	5.150163	-3.244332	1.391175
H	-3.194564	-0.452002	1.442647
H	-1.784213	0.838309	-2.397496
H	-4.900464	1.595907	-0.181093
H	-7.496247	-2.601235	-0.305810
H	-7.208034	1.559213	0.632943
H	-9.148613	0.265349	1.408295
H	-9.222662	-1.477516	1.153415
H	-9.645077	-0.378933	-0.148219
H	-5.170620	-2.582073	-1.105227

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	1.711280
O2	C21	1.375233
O2	C18	1.371289
O3	C13	1.227261
N4	C14	1.450216
N4	C7	1.351016
N4	N6	1.324665
N5	C10	1.451859
N5	C13	1.337062
N5	H32	1.009074
N6	C8	1.322301
C7	C13	1.481072
C7	C9	1.382304
C8	C11	1.488811
C8	C9	1.399045
C10	C12	1.506195
C10	H29	1.089549
C10	H28	1.088489
C11	C17	1.526054
C11	H30	1.092162
C11	H31	1.090825
C12	C16	1.392941
C12	C15	1.389915
C14	H35	1.086759
C14	H33	1.086713
C14	H34	1.085056
C15	C19	1.388170
C15	H36	1.083431
C16	C20	1.384963
C16	H37	1.083114
C17	H40	1.090395
C17	H39	1.090214
C17	H38	1.090092
C18	C20	1.388546
C18	C19	1.387540
C19	H41	1.082552
C20	H42	1.082483
C21	C24	1.387791
C21	C23	1.386014
C22	C27	1.499292
C22	C26	1.393174
C22	C25	1.392596
C23	C25	1.387189
C23	H49	1.082656
C24	C26	1.387192
C24	H43	1.082785
C25	H44	1.083418
C26	H45	1.083443
C27	H48	1.092053
C27	H47	1.089930
C27	H46	1.089475

Solvation input


CPCM Dielectric	-0.03549876Eh
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	-1588.51232368	Eh
Nuclear Repulsion	2424.76121667	Eh
Electronic Energy	-4013.27354035	Eh
One Electron Energy	-6987.88194914	Eh
Two Electron Energy	2974.60840879	Eh
Potential Energy	-3171.42082131	Eh
Kinetic Energy	1582.90849763	Eh
Virial Ratio	2.00354021
Dispersion correction	-0.022761069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.60203	9.72963	-0.87240
y	-0.13932	-0.13571	-0.27504
z	5.64064	-3.67398	1.96666
μ [Debye]			5.51311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.51232368	Eh
CPCM Dielectric	-0.03549876	Eh
Nuclear Repulsion	2424.76121667	Eh
Dispersion correction	-0.022761069	Eh

Report data

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