tolfenpyrad_CONF370_octanol

Title:	tolfenpyrad_CONF370_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/220963
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF370_octanol
Cl	1.467460	-1.157026	-1.073186
O	-3.768763	0.945271	1.277142
O	2.991201	2.362624	1.231277
N	4.755358	0.167676	0.425601
N	2.016746	2.091805	-0.795121
N	5.109646	-1.094404	0.238479
C	3.493696	0.410553	0.015223
C	4.071124	-1.716817	-0.291516
C	3.024524	-0.800474	-0.456375
C	1.049267	3.169222	-0.679574
C	4.082608	-3.174295	-0.597717
C	-0.270316	2.653303	-0.169823
C	2.816372	1.713783	0.208845
C	5.703837	1.094034	1.005474
C	-1.230774	2.179162	-1.057595
C	-0.526171	2.559348	1.194924
C	3.328755	-3.996876	0.443858
C	-2.627631	1.487988	0.760565
C	-2.409056	1.605556	-0.606770
C	-1.692612	1.975535	1.663314
C	-4.348308	-0.131915	0.659626
C	-5.640009	-2.330305	-0.494607
C	-5.729092	-0.143405	0.548628
C	-3.601981	-1.212050	0.203760
C	-6.362625	-1.240391	-0.019083
C	-4.251704	-2.292079	-0.371652
C	-6.325919	-3.521037	-1.095819
H	0.931946	3.614239	-1.667273
H	1.452295	3.940662	-0.025471
H	3.645741	-3.343777	-1.584535
H	5.119372	-3.510090	-0.653258
H	1.941819	1.502820	-1.610057
H	5.719942	2.027965	0.449430
H	6.686264	0.635617	0.946837
H	5.467360	1.298844	2.047470
H	-1.061342	2.258097	-2.125254
H	0.198566	2.931624	1.908487
H	2.278988	-3.707730	0.502913
H	3.364137	-5.057733	0.193759
H	3.765353	-3.873184	1.435460
H	-3.143222	1.253316	-1.320372
H	-1.876915	1.895189	2.727424
H	-2.522214	-1.218101	0.290568
H	-7.443249	-1.236570	-0.099527
H	-3.659729	-3.126633	-0.729168
H	-6.402076	-4.339306	-0.376154
H	-5.780544	-3.905009	-1.958507
H	-7.337844	-3.280422	-1.420957
H	-6.307912	0.699716	0.905186

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	1.712318
O2	C21	1.370229
O2	C18	1.365128
O3	C13	1.223490
N4	C14	1.447067
N4	C7	1.348774
N4	N6	1.324153
N5	C10	1.452651
N5	C13	1.338002
N5	H32	1.008285
N6	C8	1.321673
C7	C13	1.481440
C7	C9	1.381707
C8	C11	1.489340
C8	C9	1.400798
C10	C12	1.505762
C10	H28	1.089658
C10	H29	1.088762
C11	C17	1.526372
C11	H30	1.092422
C11	H31	1.091202
C12	C16	1.391698
C12	C15	1.391197
C14	H35	1.087945
C14	H33	1.087047
C14	H34	1.085701
C15	C19	1.385863
C15	H36	1.083897
C16	C20	1.385933
C16	H37	1.083054
C17	H39	1.090513
C17	H40	1.090501
C17	H38	1.090460
C18	C19	1.389677
C18	C20	1.388135
C19	H41	1.082728
C20	H42	1.082937
C21	C24	1.389788
C21	C23	1.385286
C22	C27	1.499924
C22	C26	1.394263
C22	C25	1.391477
C23	C25	1.388178
C23	H49	1.083060
C24	C26	1.385533
C24	H43	1.083268
C25	H44	1.083621
C26	H45	1.083851
C27	H46	1.092374
C27	H47	1.090458
C27	H48	1.089772

Solvation input


CPCM Dielectric	-0.03052962Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.52191172	Eh
Nuclear Repulsion	2497.22844906	Eh
Electronic Energy	-4085.75036078	Eh
One Electron Energy	-7132.72771793	Eh
Two Electron Energy	3046.97735715	Eh
Potential Energy	-3171.45257592	Eh
Kinetic Energy	1582.93066420	Eh
Virial Ratio	2.00353221
Dispersion correction	-0.023554081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.14210	5.82917	-0.31293
y	-11.68112	11.44733	-0.23379
z	-0.97788	-0.93972	-1.91759
μ [Debye]			4.97424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.52191172	Eh
CPCM Dielectric	-0.03052962	Eh
Nuclear Repulsion	2497.22844906	Eh
Dispersion correction	-0.023554081	Eh

Report data

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