tebuconazole_CONF106_octanol

Title:	tebuconazole_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433659
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_CONF106_octanol
Cl	5.369420	2.448564	0.333912
O	-2.559125	-1.050338	1.604280
N	-1.252525	-2.599642	-0.377620
N	0.002595	-2.551948	-0.832645
N	-0.270745	-4.321977	0.508334
C	-2.298326	-0.457424	0.343119
C	-3.527088	0.464148	0.040184
C	-0.946750	0.272416	0.462244
C	-2.224745	-1.583619	-0.711161
C	-3.440971	1.756649	0.855870
C	-3.631362	0.826310	-1.446745
C	-4.836626	-0.239660	0.426948
C	-0.367332	0.982668	-0.763415
C	1.065256	1.367094	-0.517407
C	-1.399743	-3.657517	0.423188
C	1.400846	2.624181	-0.024858
C	2.089988	0.449077	-0.736581
C	0.552834	-3.601786	-0.276249
C	2.719476	2.966054	0.240939
C	3.413087	0.771878	-0.479321
C	3.716682	2.033142	0.009621
H	-0.207696	-0.469911	0.785364
H	-1.013694	0.987229	1.286275
H	-3.191695	-2.077725	-0.801516
H	-1.964399	-1.206794	-1.697114
H	-2.630896	2.410611	0.527928
H	-3.306938	1.560745	1.920909
H	-4.367294	2.324491	0.745820
H	-2.729833	1.286241	-1.848512
H	-4.440909	1.545355	-1.587918
H	-3.869552	-0.035229	-2.072857
H	-4.921898	-0.404397	1.500056
H	-5.681567	0.383641	0.126175
H	-4.968807	-1.203160	-0.069685
H	-0.941921	1.879842	-0.997624
H	-0.418403	0.338568	-1.643327
H	-1.726382	-1.290689	2.023927
H	-2.333877	-3.910221	0.899680
H	0.624604	3.358665	0.155444
H	1.849034	-0.538766	-1.111444
H	1.586606	-3.859405	-0.448128
H	2.960886	3.949561	0.621243
H	4.195439	0.046908	-0.660048

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	1.734729
O2	H37	0.962981
O2	C6	1.417776
N3	N4	1.335907
N3	C15	1.334940
N3	C9	1.445256
N4	C18	1.309389
N5	C18	1.346302
N5	C15	1.312781
C6	C9	1.544421
C6	C7	1.565542
C6	C8	1.540654
C7	C12	1.536171
C7	C11	1.533947
C7	C10	1.530790
C8	H22	1.096201
C8	H23	1.092916
C8	C13	1.530498
C9	H25	1.087143
C9	H24	1.089632
C10	H27	1.091170
C10	H28	1.092076
C10	H26	1.091528
C11	H29	1.088902
C11	H30	1.091935
C11	H31	1.091330
C12	H33	1.092197
C12	H32	1.089023
C12	H34	1.091993
C13	C14	1.503533
C13	H35	1.090838
C13	H36	1.091658
C14	C16	1.391220
C14	C17	1.393150
C15	H38	1.078661
C16	H39	1.083756
C16	C19	1.387916
C17	C20	1.385992
C17	H40	1.083704
C18	H41	1.079164
C19	H42	1.081756
C19	C21	1.385010
C20	C21	1.386370
C20	H43	1.081813

Solvation input


CPCM Dielectric	-0.02420107Eh
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	-1322.73852045	Eh
Nuclear Repulsion	1838.98864352	Eh
Electronic Energy	-3161.72716397	Eh
One Electron Energy	-5459.27165956	Eh
Two Electron Energy	2297.54449559	Eh
Potential Energy	-2640.91718228	Eh
Kinetic Energy	1318.17866182	Eh
Virial Ratio	2.00345921
Dispersion correction	-0.024214490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.28685	40.43553	-1.85131
y	1.27180	-0.49356	0.77824
z	-2.59362	2.09796	-0.49567
μ [Debye]			5.25771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73852045	Eh
Final Single Point Energy	-1322.76273494
CPCM Dielectric	-0.02420107	Eh
Nuclear Repulsion	1838.98864352	Eh
Dispersion correction	-0.024214490	Eh

Report data

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