Tebufenpyrad_CONF37_octanol

Title:	Tebufenpyrad_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345505
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_CONF37_octanol
Cl	-1.486777	-1.573709	-0.951863
O	-1.437624	2.545595	0.966732
N	-0.682840	1.594976	-0.945859
N	-3.882210	1.031953	0.563569
N	-4.703837	-0.004241	0.513353
C	5.110771	-1.041369	0.542625
C	3.948238	-0.158013	0.101917
C	4.572775	-2.414801	0.962226
C	5.819122	-0.387439	1.735429
C	6.136311	-1.248894	-0.570368
C	3.854663	0.398250	-1.169052
C	2.910771	0.122910	0.998308
C	1.748835	1.464763	-0.638496
C	2.771496	1.193778	-1.533572
C	1.835810	0.915217	0.640436
C	0.569937	2.317369	-1.034188
C	-2.657512	0.738854	0.074980
C	-4.028641	-1.015261	-0.004987
C	-1.540456	1.712662	0.075822
C	-2.727787	-0.590402	-0.300237
C	-4.625152	-2.368439	-0.184428
C	-4.370449	2.289431	1.090147
C	-4.165206	-3.361731	0.878928
H	3.869249	-2.345780	1.793239
H	4.060838	-2.910263	0.134764
H	5.391097	-3.064015	1.281793
H	5.153438	-0.261058	2.590656
H	6.659178	-1.002920	2.065588
H	6.212774	0.596708	1.473279
H	6.586856	-0.309935	-0.898122
H	6.945873	-1.886146	-0.210020
H	5.703939	-1.739273	-1.444856
H	4.624800	0.217344	-1.906722
H	2.937753	-0.283414	2.002209
H	2.731077	1.604293	-2.536297
H	1.060583	1.112061	1.371762
H	0.502849	3.202467	-0.402595
H	0.690655	2.670162	-2.059003
H	-0.851097	0.897384	-1.654467
H	-5.711979	-2.275243	-0.156086
H	-4.370359	-2.749053	-1.176308
H	-5.446197	2.195671	1.198963
H	-3.932039	2.506273	2.060736
H	-4.156040	3.107005	0.406784
H	-4.439920	-3.024413	1.878838
H	-3.084027	-3.502171	0.858905
H	-4.626652	-4.336446	0.716864

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	1.712196
O2	C19	1.223958
N3	C16	1.448828
N3	C19	1.339099
N3	H39	1.008499
N4	C17	1.350745
N4	C22	1.448072
N4	N5	1.323363
N5	C18	1.321638
C6	C8	1.533565
C6	C9	1.533678
C6	C10	1.527597
C6	C7	1.525131
C7	C12	1.399561
C7	C11	1.390520
C8	H26	1.092361
C8	H24	1.091007
C8	H25	1.091905
C9	H28	1.092482
C9	H29	1.091893
C9	H27	1.091110
C10	H30	1.091814
C10	H31	1.091481
C10	H32	1.091855
C11	C14	1.392476
C11	H33	1.081663
C12	H34	1.083349
C12	C15	1.382521
C13	C14	1.385796
C13	C15	1.394716
C13	C16	1.507750
C14	H35	1.084257
C15	H36	1.083772
C16	H38	1.090542
C16	H37	1.089408
C17	C19	1.481930
C17	C20	1.382985
C18	C20	1.399964
C18	C21	1.489669
C21	H41	1.092526
C21	H40	1.091184
C21	C23	1.526075
C22	H44	1.086915
C22	H43	1.086861
C22	H42	1.085295
C23	H45	1.090445
C23	H46	1.090446
C23	H47	1.090535

Solvation input


CPCM Dielectric	-0.02473759Eh
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	-1400.18447984	Eh
Nuclear Repulsion	2047.14471819	Eh
Electronic Energy	-3447.32919803	Eh
One Electron Energy	-5979.07868107	Eh
Two Electron Energy	2531.74948305	Eh
Potential Energy	-2795.41615039	Eh
Kinetic Energy	1395.23167055	Eh
Virial Ratio	2.00354981
Dispersion correction	-0.022468281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.58636	-25.98916	0.59720
y	-8.24212	7.94085	-0.30127
z	7.52639	-8.75001	-1.22362
μ [Debye]			3.54456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18447984	Eh
Final Single Point Energy	-1400.20694812
CPCM Dielectric	-0.02473759	Eh
Nuclear Repulsion	2047.14471819	Eh
Dispersion correction	-0.022468281	Eh

Report data

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