tebuconazole_CONF67_octanol

Title:	tebuconazole_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206445
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_CONF67_octanol
Cl	5.223984	2.855326	-0.038857
O	-2.450204	-0.896066	1.911135
N	-1.297377	-2.638279	-0.193115
N	-0.935632	-3.073240	1.017084
N	0.296310	-4.068272	-0.555701
C	-2.262489	-0.465882	0.574673
C	-3.440459	0.532408	0.303404
C	-0.856843	0.178379	0.480211
C	-2.381080	-1.686322	-0.361405
C	-4.787356	-0.205117	0.289428
C	-3.507876	1.588772	1.414009
C	-3.296327	1.271762	-1.028611
C	-0.185397	0.347041	-0.890230
C	1.172363	0.970552	-0.721466
C	-0.559092	-3.246668	-1.121090
C	2.292464	0.185695	-0.459648
C	1.335742	2.352322	-0.766728
C	0.026071	-3.923381	0.752801
C	3.539857	0.753657	-0.249251
C	2.574499	2.940797	-0.559309
C	3.669325	2.132311	-0.299979
H	-0.180321	-0.424880	1.093328
H	-0.885672	1.151405	0.976115
H	-3.314256	-2.215044	-0.169174
H	-2.381710	-1.394919	-1.410748
H	-4.926846	-0.831734	1.170790
H	-4.920077	-0.829623	-0.596314
H	-5.601659	0.522536	0.276928
H	-2.584968	2.163438	1.510948
H	-3.740005	1.159793	2.387870
H	-4.298193	2.305431	1.179966
H	-2.484195	1.999029	-1.015080
H	-3.142899	0.605926	-1.880136
H	-4.211133	1.832536	-1.231570
H	-0.783401	0.962763	-1.559734
H	-0.069044	-0.617160	-1.386696
H	-1.862007	-1.650403	2.069473
H	-0.676136	-3.064194	-2.178085
H	2.200535	-0.893446	-0.420329
H	0.483424	2.989777	-0.970601
H	0.547336	-4.454575	1.533840
H	4.397435	0.125038	-0.050439
H	2.680204	4.016477	-0.602087

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	1.734330
O2	C6	1.416484
O2	H37	0.969573
N3	C9	1.452224
N3	N4	1.335901
N3	C15	1.332794
N4	C18	1.310518
N5	C18	1.343949
N5	C15	1.313929
C6	C7	1.567732
C6	C8	1.549140
C6	C9	1.542653
C7	C10	1.535666
C7	C11	1.534240
C7	C12	1.530256
C8	C13	1.535381
C8	H22	1.094311
C8	H23	1.092489
C9	H24	1.089641
C9	H25	1.089053
C10	H28	1.092119
C10	H27	1.091861
C10	H26	1.090369
C11	H31	1.092235
C11	H29	1.091512
C11	H30	1.089180
C12	H34	1.092030
C12	H33	1.091775
C12	H32	1.090256
C13	C14	1.503582
C13	H36	1.090734
C13	H35	1.088558
C14	C16	1.392543
C14	C17	1.392131
C15	H38	1.078997
C16	C19	1.386664
C16	H39	1.083763
C17	C20	1.387027
C17	H40	1.083678
C18	H41	1.078845
C19	C21	1.385649
C19	H42	1.081725
C20	C21	1.385477
C20	H43	1.081707

Solvation input


CPCM Dielectric	-0.02527468Eh
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	-1322.73854392	Eh
Nuclear Repulsion	1839.03852461	Eh
Electronic Energy	-3161.77706853	Eh
One Electron Energy	-5459.39831942	Eh
Two Electron Energy	2297.62125088	Eh
Potential Energy	-2640.90499069	Eh
Kinetic Energy	1318.16644677	Eh
Virial Ratio	2.00346853
Dispersion correction	-0.023941202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.77540	39.22808	-1.54732
y	-0.53906	0.74000	0.20093
z	-1.10663	-0.29002	-1.39665
μ [Debye]			5.32275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73854392	Eh
Final Single Point Energy	-1322.76248512
CPCM Dielectric	-0.02527468	Eh
Nuclear Repulsion	1839.03852461	Eh
Dispersion correction	-0.023941202	Eh

Report data

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