tebuconazole_CONF35_octanol

Title:	tebuconazole_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433633
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF35_octanol
Cl	3.585170	4.267684	0.660784
O	-0.707968	-0.520163	1.195584
N	-1.481743	-3.096157	0.002499
N	-0.483160	-3.329513	0.859750
N	-0.547043	-4.924910	-0.700534
C	-1.568090	-0.610114	0.081848
C	-2.565154	0.588259	0.211976
C	-0.786950	-0.559448	-1.264931
C	-2.344496	-1.943118	0.159520
C	-3.380858	0.495383	1.508031
C	-1.785515	1.907974	0.249620
C	-3.547682	0.635468	-0.962121
C	0.736777	-0.717183	-1.184527
C	1.461529	0.513651	-0.708905
C	-1.506597	-4.054854	-0.922162
C	1.478548	1.660600	-1.499455
C	2.134228	0.553826	0.507543
C	0.051487	-4.434266	0.397896
C	2.125012	2.816861	-1.091310
C	2.792362	1.697862	0.934611
C	2.775071	2.826355	0.131992
H	-0.988963	0.375932	-1.788127
H	-1.168208	-1.330776	-1.939356
H	-2.852953	-2.042229	1.118293
H	-3.095514	-2.008632	-0.624997
H	-3.996873	1.390522	1.618394
H	-2.746036	0.427223	2.391415
H	-4.067010	-0.353548	1.519435
H	-2.481626	2.740910	0.370832
H	-1.224420	2.095687	-0.666122
H	-1.079125	1.946588	1.077895
H	-3.052305	0.715791	-1.930694
H	-4.206400	-0.234323	-0.999089
H	-4.193536	1.510505	-0.865392
H	1.083001	-0.946505	-2.196153
H	1.023338	-1.578310	-0.578695
H	-0.298770	-1.382849	1.354615
H	-2.232141	-4.081357	-1.720057
H	0.977855	1.660135	-2.461083
H	2.155907	-0.322507	1.142763
H	0.900668	-4.899233	0.873874
H	2.122224	3.695309	-1.722741
H	3.307728	1.705426	1.885847

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	1.735889
O2	H37	0.967967
O2	C6	1.410074
N3	C9	1.448619
N3	C15	1.332185
N3	N4	1.336601
N4	C18	1.311349
N5	C18	1.343696
N5	C15	1.314101
C6	C9	1.544584
C6	C7	1.564343
C6	C8	1.557742
C7	C11	1.533265
C7	C12	1.531696
C7	C10	1.534196
C8	H22	1.090632
C8	C13	1.533978
C8	H23	1.093231
C9	H24	1.089769
C9	H25	1.088020
C10	H27	1.089960
C10	H26	1.092213
C10	H28	1.091613
C11	H29	1.092266
C11	H31	1.089274
C11	H30	1.090251
C12	H32	1.090864
C12	H34	1.091867
C12	H33	1.091702
C13	H35	1.093548
C13	H36	1.091187
C13	C14	1.505468
C14	C16	1.393108
C14	C17	1.390641
C15	H38	1.078774
C16	C19	1.386159
C16	H39	1.084169
C17	H40	1.082559
C17	C20	1.387208
C18	H41	1.078822
C19	C21	1.385328
C19	H42	1.081843
C20	C21	1.384916
C20	H43	1.081901

Solvation input


CPCM Dielectric	-0.02491469Eh
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	-1322.73612812	Eh
Nuclear Repulsion	1879.39500990	Eh
Electronic Energy	-3202.13113802	Eh
One Electron Energy	-5540.65488791	Eh
Two Electron Energy	2338.52374988	Eh
Potential Energy	-2640.91244245	Eh
Kinetic Energy	1318.17631433	Eh
Virial Ratio	2.00345918
Dispersion correction	-0.025482525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.77867	27.82448	-1.95419
y	-6.63349	6.03052	-0.60297
z	-4.70168	3.61343	-1.08825
μ [Debye]			5.88839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73612812	Eh
Final Single Point Energy	-1322.76161064
CPCM Dielectric	-0.02491469	Eh
Nuclear Repulsion	1879.3950099	Eh
Dispersion correction	-0.025482525	Eh

Report data

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