tebuconazole_CONF2_octanol

Title:	tebuconazole_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206482
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF2_octanol
Cl	4.886006	0.264420	0.653988
O	-1.589754	0.403130	1.253712
N	-0.629252	-1.874237	-0.269626
N	0.219917	-1.646927	0.738545
N	1.270669	-2.694534	-0.928573
C	-2.213134	0.026115	0.047464
C	-3.735340	0.340009	0.242970
C	-1.628248	0.794851	-1.175537
C	-2.022512	-1.489996	-0.181567
C	-3.937856	1.853461	0.382922
C	-4.574642	-0.159597	-0.937653
C	-4.282919	-0.315591	1.517563
C	-0.696327	1.967711	-0.855389
C	0.698144	1.558222	-0.462985
C	0.014005	-2.499062	-1.256484
C	1.522033	0.913096	-1.383454
C	1.210455	1.808948	0.806080
C	1.347449	-2.148826	0.297643
C	2.807314	0.516011	-1.053621
C	2.496244	1.422296	1.156947
C	3.283813	0.773490	0.221646
H	-2.444162	1.176903	-1.789219
H	-1.093625	0.110805	-1.840553
H	-2.475966	-2.070013	0.622120
H	-2.485133	-1.799385	-1.116655
H	-3.648312	2.406289	-0.512214
H	-3.383000	2.265175	1.226353
H	-4.994603	2.069390	0.555377
H	-4.592484	-1.248622	-1.010947
H	-4.239702	0.230710	-1.900184
H	-5.611249	0.159747	-0.813372
H	-4.227054	-1.405441	1.496604
H	-3.769037	0.027407	2.414586
H	-5.339433	-0.063341	1.632443
H	-1.129201	2.607636	-0.086229
H	-0.629672	2.582051	-1.757891
H	-0.731477	-0.041476	1.328039
H	-0.468332	-2.793765	-2.175430
H	1.159096	0.711495	-2.384749
H	0.598286	2.314289	1.542942
H	2.252072	-2.119580	0.884165
H	3.425654	0.009951	-1.782721
H	2.873377	1.624136	2.150762

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	C21	1.735827
O2	C6	1.409176
O2	H37	0.969453
N3	C9	1.447953
N3	N4	1.337597
N3	C15	1.333445
N4	C18	1.310582
N5	C18	1.344358
N5	C15	1.313369
C6	C7	1.566481
C6	C8	1.558454
C6	C9	1.545116
C7	C12	1.534354
C7	C10	1.533342
C7	C11	1.532287
C8	C13	1.531852
C8	H23	1.093612
C8	H22	1.090085
C9	H24	1.089933
C9	H25	1.088177
C10	H28	1.092282
C10	H26	1.091203
C10	H27	1.090298
C11	H31	1.091779
C11	H29	1.091634
C11	H30	1.091325
C12	H34	1.092268
C12	H32	1.091482
C12	H33	1.089207
C13	C14	1.505394
C13	H36	1.093785
C13	H35	1.090179
C14	C16	1.393644
C14	C17	1.391349
C15	H38	1.078870
C16	C19	1.385068
C16	H39	1.083955
C17	C20	1.387754
C17	H40	1.083091
C18	H41	1.078520
C19	C21	1.385515
C19	H42	1.081678
C20	C21	1.384197
C20	H43	1.081960

Solvation input


CPCM Dielectric	-0.02375178Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1322.73606399	Eh
Nuclear Repulsion	1941.88943162	Eh
Electronic Energy	-3264.62549561	Eh
One Electron Energy	-5665.86696452	Eh
Two Electron Energy	2401.24146891	Eh
Potential Energy	-2640.90926231	Eh
Kinetic Energy	1318.17319833	Eh
Virial Ratio	2.00346151
Dispersion correction	-0.027775032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.11985	42.80000	-2.31985
y	5.95600	-5.95260	0.00341
z	-4.08852	2.80884	-1.27968
μ [Debye]			6.73423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73606399	Eh
Final Single Point Energy	-1322.76383902
CPCM Dielectric	-0.02375178	Eh
Nuclear Repulsion	1941.88943162	Eh
Dispersion correction	-0.027775032	Eh

Report data

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