tolfenpyrad_CONF375_octanol

Title:	tolfenpyrad_CONF375_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/220960
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF375_octanol
Cl	1.422530	-1.186608	-1.059333
O	-3.717422	1.010528	1.294849
O	3.051235	2.343573	1.161409
N	4.750413	0.086009	0.395559
N	2.051815	2.052246	-0.850001
N	5.074747	-1.186391	0.225007
C	3.492756	0.351904	-0.013192
C	4.018504	-1.793404	-0.287649
C	2.992535	-0.855661	-0.461260
C	1.104170	3.148474	-0.744401
C	3.994334	-3.255687	-0.569461
C	-0.217853	2.661072	-0.213801
C	2.851604	1.676632	0.155335
C	5.727693	1.003903	0.940616
C	-1.196419	2.193022	-1.084722
C	-0.456684	2.582417	1.154973
C	3.237646	-4.044788	0.495712
C	-2.577178	1.534833	0.757765
C	-2.376310	1.639736	-0.613304
C	-1.623927	2.017543	1.643836
C	-4.320529	-0.065158	0.698356
C	-5.668159	-2.254695	-0.408798
C	-3.599697	-1.148806	0.217279
C	-5.707004	-0.068937	0.639532
C	-4.278600	-2.226205	-0.334987
C	-6.366879	-1.159662	0.096605
C	-6.397370	-3.420412	-1.008292
H	0.984889	3.579145	-1.738230
H	1.526377	3.923317	-0.106760
H	3.540114	-3.431618	-1.547281
H	5.022727	-3.614914	-0.633808
H	1.947672	1.442266	-1.646255
H	6.682483	0.487563	0.960987
H	5.464123	1.305421	1.951689
H	5.819674	1.887441	0.313024
H	-1.040560	2.261340	-2.155184
H	0.282331	2.951179	1.855602
H	2.195946	-3.730083	0.566264
H	3.244295	-5.109728	0.260909
H	3.692263	-3.916965	1.478610
H	-3.124539	1.291390	-1.314036
H	-1.794845	1.948394	2.710949
H	-6.266349	0.776266	1.021431
H	-3.705551	-3.064990	-0.712132
H	-7.450169	-1.151208	0.060011
H	-5.706633	-4.183364	-1.366093
H	-7.015345	-3.112857	-1.853838
H	-7.063135	-3.892171	-0.283202
H	-2.517681	-1.164452	0.265815

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	1.712347
O2	C21	1.369906
O2	C18	1.365105
O3	C13	1.223457
N4	C14	1.447305
N4	C7	1.348881
N4	N6	1.324116
N5	C10	1.452893
N5	C13	1.338450
N5	H32	1.008435
N6	C8	1.321715
C7	C13	1.481344
C7	C9	1.381738
C8	C11	1.489387
C8	C9	1.400755
C10	C12	1.505603
C10	H28	1.089680
C10	H29	1.088681
C11	C17	1.526385
C11	H30	1.092428
C11	H31	1.091227
C12	C16	1.391679
C12	C15	1.391102
C14	H35	1.087645
C14	H34	1.087498
C14	H33	1.085655
C15	C19	1.385822
C15	H36	1.083904
C16	C20	1.385830
C16	H37	1.083056
C17	H39	1.090538
C17	H38	1.090484
C17	H40	1.090460
C18	C19	1.389670
C18	C20	1.388099
C19	H41	1.082690
C20	H42	1.082924
C21	C24	1.387727
C21	C23	1.387561
C22	C27	1.500013
C22	C26	1.393822
C22	C25	1.391810
C23	C25	1.388055
C23	H49	1.083217
C24	C26	1.385599
C24	H43	1.083089
C25	H44	1.083598
C26	H45	1.083941
C27	H48	1.091584
C27	H47	1.091527
C27	H46	1.089603

Solvation input


CPCM Dielectric	-0.03031493Eh
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	-1588.52174215	Eh
Nuclear Repulsion	2499.33154844	Eh
Electronic Energy	-4087.85329059	Eh
One Electron Energy	-7136.92766025	Eh
Two Electron Energy	3049.07436967	Eh
Potential Energy	-3171.45201489	Eh
Kinetic Energy	1582.93027274	Eh
Virial Ratio	2.00353235
Dispersion correction	-0.023597013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.41670	6.05023	-0.36647
y	-11.59400	11.34975	-0.24425
z	-0.80679	-1.10512	-1.91190
μ [Debye]			4.98694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.52174215	Eh
CPCM Dielectric	-0.03031493	Eh
Nuclear Repulsion	2499.33154844	Eh
Dispersion correction	-0.023597013	Eh

Report data

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