Tebufenpyrad_CONF47_octanol

Title:	Tebufenpyrad_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345501
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Tebufenpyrad_CONF47_octanol
Cl	-1.385031	-1.620746	-0.574313
O	-1.448810	2.709270	0.694781
N	-0.677288	1.530414	-1.082015
N	-3.885434	1.127452	0.429866
N	-4.683721	0.076214	0.530715
C	5.071534	-1.060058	0.543061
C	3.924185	-0.190722	0.041553
C	5.879306	-0.281126	1.588281
C	6.017740	-1.478193	-0.581358
C	4.498379	-2.328373	1.187006
C	3.777144	0.178790	-1.290739
C	2.955609	0.267457	0.941957
C	1.751054	1.408740	-0.811025
C	2.706957	0.964236	-1.710177
C	1.892381	1.048256	0.528643
C	0.575279	2.234979	-1.264434
C	-2.641538	0.788553	0.031240
C	-3.970086	-0.989586	0.211677
C	-1.537138	1.770276	-0.084844
C	-2.670276	-0.585396	-0.117768
C	-4.535882	-2.367463	0.242825
C	-4.411349	2.443356	0.722399
C	-4.090926	-3.165189	1.465617
H	6.309524	0.627469	1.161944
H	5.270926	0.011118	2.445730
H	6.702443	-0.891487	1.966695
H	6.819128	-2.098424	-0.175815
H	5.512163	-2.066216	-1.349884
H	6.487784	-0.620738	-1.066902
H	3.907766	-2.904819	0.472104
H	5.304331	-2.972090	1.546581
H	3.857682	-2.103269	2.041050
H	4.493792	-0.143990	-2.033758
H	3.028219	0.011273	1.992129
H	2.623010	1.226468	-2.758814
H	1.166585	1.384676	1.260316
H	0.525640	3.175414	-0.717312
H	0.678128	2.486576	-2.320586
H	-0.842577	0.745501	-1.693180
H	-5.624592	-2.294447	0.228084
H	-4.246615	-2.899714	-0.666381
H	-5.493242	2.361285	0.753699
H	-4.054521	2.806785	1.683361
H	-4.137026	3.151305	-0.055254
H	-3.007544	-3.285317	1.496489
H	-4.532302	-4.162171	1.453149
H	-4.399598	-2.675391	2.389765

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	C20	1.712378
O2	C19	1.223653
N3	H39	1.008430
N3	C16	1.448659
N3	C19	1.338367
N4	C17	1.349456
N4	C22	1.446985
N4	N5	1.323833
N5	C18	1.321737
C6	C7	1.524357
C6	C10	1.533556
C6	C8	1.533530
C6	C9	1.527894
C7	C11	1.390382
C7	C12	1.399570
C8	H26	1.092379
C8	H24	1.091969
C8	H25	1.091216
C9	H29	1.091752
C9	H27	1.091501
C9	H28	1.091793
C10	H31	1.092348
C10	H32	1.091126
C10	H30	1.091878
C11	C14	1.392176
C11	H33	1.081595
C12	C15	1.382364
C12	H34	1.083404
C13	C15	1.394501
C13	C14	1.385572
C13	C16	1.506883
C14	H35	1.084183
C15	H36	1.084114
C16	H38	1.090567
C16	H37	1.089139
C17	C19	1.482213
C17	C20	1.382304
C18	C21	1.489846
C18	C20	1.400503
C21	C23	1.526294
C21	H40	1.091255
C21	H41	1.092530
C22	H43	1.087591
C22	H42	1.085453
C22	H44	1.086825
C23	H47	1.090518
C23	H45	1.090459
C23	H46	1.090386

Solvation input


CPCM Dielectric	-0.02524087Eh
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	-1400.18444322	Eh
Nuclear Repulsion	2051.22416727	Eh
Electronic Energy	-3451.40861049	Eh
One Electron Energy	-5987.23810467	Eh
Two Electron Energy	2535.82949418	Eh
Potential Energy	-2795.42548249	Eh
Kinetic Energy	1395.24103927	Eh
Virial Ratio	2.00354305
Dispersion correction	-0.022585220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.04708	-25.44027	0.60681
y	-8.01152	7.55287	-0.45865
z	7.26133	-8.49233	-1.23100
μ [Debye]			3.67809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18444322	Eh
Final Single Point Energy	-1400.20702844
CPCM Dielectric	-0.02524087	Eh
Nuclear Repulsion	2051.22416727	Eh
Dispersion correction	-0.022585220	Eh

Report data

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