tebuconazole_CONF259_octanol

Title:	tebuconazole_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206474
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_CONF259_octanol
Cl	5.106055	2.690123	-1.061856
O	-2.510825	-0.636705	1.804496
N	-1.228585	-2.490951	-0.154276
N	-0.928579	-3.182588	0.946039
N	0.691154	-3.411395	-0.583231
C	-2.411593	-0.343473	0.426607
C	-3.663049	0.485404	-0.041642
C	-1.097830	0.409252	0.103276
C	-2.440439	-1.713852	-0.272192
C	-3.847085	1.714439	0.858040
C	-3.509328	0.970401	-1.486873
C	-4.945481	-0.349289	0.057958
C	0.070935	0.156390	1.065589
C	1.336149	0.782329	0.548674
C	-0.257612	-2.638887	-1.058672
C	2.277657	0.030406	-0.149211
C	1.587261	2.140305	0.731763
C	0.229596	-3.716195	0.645937
C	3.436254	0.606855	-0.649362
C	2.738764	2.735861	0.239845
C	3.657171	1.959519	-0.449270
H	-1.276554	1.487043	0.095969
H	-0.786431	0.173639	-0.918402
H	-3.251706	-2.322006	0.124619
H	-2.618424	-1.585165	-1.337986
H	-4.125110	1.449743	1.880352
H	-4.659293	2.333454	0.472436
H	-2.962793	2.353204	0.903770
H	-4.420333	1.483150	-1.802159
H	-3.350135	0.155049	-2.195038
H	-2.689002	1.678632	-1.609351
H	-5.072059	-0.788993	1.048457
H	-5.814678	0.284627	-0.128535
H	-4.986619	-1.155480	-0.676565
H	0.235513	-0.906281	1.237396
H	-0.161916	0.585160	2.042681
H	-2.477959	0.183336	2.307979
H	-0.286523	-2.179578	-2.034797
H	2.115853	-1.030093	-0.304000
H	0.876937	2.750838	1.277065
H	0.759888	-4.353494	1.336662
H	4.157488	0.002684	-1.183361
H	2.917594	3.790810	0.399021

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	1.734448
O2	C6	1.412236
O2	H37	0.962830
N3	C9	1.444430
N3	C15	1.335143
N3	N4	1.333813
N4	C18	1.310026
N5	C18	1.347885
N5	C15	1.312619
C6	C7	1.572398
C6	C8	1.548261
C6	C9	1.538535
C7	C10	1.534218
C7	C12	1.533383
C7	C11	1.532170
C8	C13	1.534926
C8	H23	1.093759
C8	H22	1.092533
C9	H24	1.088790
C9	H25	1.088189
C10	H26	1.092009
C10	H28	1.091826
C10	H27	1.091582
C11	H29	1.091901
C11	H30	1.091622
C11	H31	1.090654
C12	H33	1.091848
C12	H34	1.091403
C12	H32	1.091077
C13	C14	1.503252
C13	H36	1.092141
C13	H35	1.088978
C14	C17	1.393082
C14	C16	1.392433
C15	H38	1.079176
C16	C19	1.387369
C16	H39	1.083881
C17	C20	1.386589
C17	H40	1.083820
C18	H41	1.079102
C19	C21	1.385114
C19	H42	1.081830
C20	C21	1.386022
C20	H43	1.081774

Solvation input


CPCM Dielectric	-0.03056614Eh
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	-1322.73741889	Eh
Nuclear Repulsion	1848.17820343	Eh
Electronic Energy	-3170.91562232	Eh
One Electron Energy	-5477.94123802	Eh
Two Electron Energy	2307.02561570	Eh
Potential Energy	-2640.89960725	Eh
Kinetic Energy	1318.16218836	Eh
Virial Ratio	2.00347092
Dispersion correction	-0.024375502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.43332	40.20826	-2.22506
y	0.37661	1.01599	1.39261
z	2.20954	-2.73799	-0.52845
μ [Debye]			6.80591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73741889	Eh
Final Single Point Energy	-1322.76179439
CPCM Dielectric	-0.03056614	Eh
Nuclear Repulsion	1848.17820343	Eh
Dispersion correction	-0.024375502	Eh

Report data

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