tolfenpyrad_CONF374_octanol

Title:	tolfenpyrad_CONF374_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/220961
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF374_octanol
Cl	1.417730	-1.197679	-1.046671
O	-3.712454	0.993807	1.322148
O	3.033779	2.324236	1.172097
N	4.753979	0.090110	0.373451
N	2.042706	2.049463	-0.846342
N	5.081764	-1.181913	0.205621
C	3.491251	0.348939	-0.023108
C	4.023604	-1.794429	-0.296459
C	2.991957	-0.861355	-0.463512
C	1.095449	3.145331	-0.734257
C	4.002571	-3.258037	-0.572501
C	-0.224469	2.656760	-0.199349
C	2.840634	1.667558	0.157677
C	5.728962	1.012108	0.914151
C	-1.199576	2.174969	-1.066583
C	-0.464605	2.590012	1.169958
C	3.255388	-4.044972	0.501004
C	-2.577140	1.523433	0.780704
C	-2.375371	1.616483	-0.591153
C	-1.628528	2.022128	1.663157
C	-4.321214	-0.071165	0.711072
C	-5.665867	-2.247524	-0.422755
C	-3.600781	-1.172963	0.263247
C	-5.701215	-0.051179	0.603762
C	-4.276067	-2.242054	-0.300939
C	-6.361642	-1.138752	0.046529
C	-6.374469	-3.413827	-1.045046
H	0.972505	3.577605	-1.726876
H	1.520105	3.919130	-0.096831
H	3.542716	-3.439943	-1.547014
H	5.031851	-3.614669	-0.641163
H	1.947649	1.449576	-1.651542
H	5.493481	1.274880	1.942754
H	5.778017	1.916130	0.313016
H	6.695577	0.519398	0.884566
H	-1.042839	2.232997	-2.137557
H	0.271480	2.969811	1.867803
H	2.213650	-3.731954	0.578042
H	3.262358	-5.110743	0.269911
H	3.716989	-3.912749	1.480071
H	-3.120224	1.256072	-1.289393
H	-1.800036	1.961895	2.730744
H	-6.259857	0.806448	0.957754
H	-3.705270	-3.095293	-0.648943
H	-7.442178	-1.111944	-0.028794
H	-6.090140	-3.540680	-2.091436
H	-7.456460	-3.289801	-1.011605
H	-6.132792	-4.347882	-0.534945
H	-2.521639	-1.204366	0.352835

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	1.712127
O2	C21	1.370463
O2	C18	1.364772
O3	C13	1.223756
N4	C14	1.446730
N4	C7	1.348604
N4	N6	1.324255
N5	C10	1.452854
N5	C13	1.338131
N5	H32	1.008587
N6	C8	1.321727
C7	C13	1.481466
C7	C9	1.381326
C8	C11	1.489560
C8	C9	1.401010
C10	C12	1.505660
C10	H28	1.089619
C10	H29	1.088765
C11	C17	1.526421
C11	H30	1.092809
C11	H31	1.091475
C12	C16	1.391805
C12	C15	1.391061
C14	H33	1.087439
C14	H34	1.086750
C14	H35	1.085349
C15	C19	1.385797
C15	H36	1.083937
C16	C20	1.385805
C16	H37	1.083077
C17	H39	1.090560
C17	H38	1.090474
C17	H40	1.090473
C18	C19	1.389734
C18	C20	1.388267
C19	H41	1.082701
C20	H42	1.082952
C21	C23	1.390514
C21	C24	1.384311
C22	C27	1.499875
C22	C25	1.395139
C22	C26	1.390577
C23	C25	1.384656
C23	H49	1.083310
C24	C26	1.389060
C24	H43	1.083012
C25	H44	1.083943
C26	H45	1.083490
C27	H46	1.091726
C27	H48	1.091361
C27	H47	1.089589

Solvation input


CPCM Dielectric	-0.03061969Eh
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	-1588.52184741	Eh
Nuclear Repulsion	2499.82164947	Eh
Electronic Energy	-4088.34349688	Eh
One Electron Energy	-7137.92853753	Eh
Two Electron Energy	3049.58504066	Eh
Potential Energy	-3171.45425183	Eh
Kinetic Energy	1582.93240442	Eh
Virial Ratio	2.00353107
Dispersion correction	-0.023623048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.26952	5.93420	-0.33531
y	-11.49955	11.25324	-0.24631
z	-0.97532	-0.97817	-1.95348
μ [Debye]			5.07673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.52184741	Eh
CPCM Dielectric	-0.03061969	Eh
Nuclear Repulsion	2499.82164947	Eh
Dispersion correction	-0.023623048	Eh

Report data

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