tebuconazole_CONF74_octanol

Title:	tebuconazole_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206440
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_CONF74_octanol
Cl	5.144328	3.091381	-0.057536
O	-2.430010	-0.953365	1.910940
N	-1.341257	-2.715389	-0.204765
N	-1.021048	-3.184975	1.004325
N	0.151245	-4.250251	-0.567612
C	-2.208080	-0.508350	0.585008
C	-3.337636	0.546501	0.319696
C	-0.777733	0.082288	0.510640
C	-2.368596	-1.703116	-0.376176
C	-4.716672	-0.127186	0.272539
C	-3.373237	1.580439	1.452614
C	-3.141628	1.304587	-0.994505
C	-0.082154	0.206445	-0.852994
C	1.232055	0.919355	-0.696613
C	-0.638687	-3.365401	-1.132234
C	2.382817	0.226764	-0.329233
C	1.320425	2.298837	-0.861403
C	-0.119970	-4.098879	0.739799
C	3.588115	0.883387	-0.130070
C	2.516192	2.974482	-0.669154
C	3.643294	2.257351	-0.301862
H	-0.131859	-0.534685	1.142833
H	-0.781884	1.063123	0.991322
H	-3.332318	-2.185673	-0.215546
H	-2.329835	-1.390476	-1.418757
H	-5.496327	0.637329	0.267710
H	-4.895403	-0.766603	1.137485
H	-4.866894	-0.724392	-0.628893
H	-2.424166	2.102568	1.583305
H	-3.649153	1.142437	2.410788
H	-4.118749	2.343855	1.220154
H	-3.026091	0.647350	-1.858667
H	-4.019371	1.924652	-1.188701
H	-2.286283	1.980455	-0.963262
H	-0.697734	0.740837	-1.574630
H	0.102796	-0.779487	-1.281276
H	-1.879689	-1.737822	2.059959
H	-0.731418	-3.164033	-2.188231
H	2.347029	-0.848493	-0.196977
H	0.441902	2.865489	-1.147024
H	0.355476	-4.672518	1.519988
H	4.471120	0.326112	0.152545
H	2.563480	4.046536	-0.805645

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	1.734475
O2	C6	1.416117
O2	H37	0.969759
N3	C9	1.452413
N3	N4	1.336018
N3	C15	1.332786
N4	C18	1.310395
N5	C18	1.343799
N5	C15	1.313678
C6	C7	1.568119
C6	C8	1.549283
C6	C9	1.541787
C7	C10	1.535519
C7	C11	1.534209
C7	C12	1.529784
C8	C13	1.535820
C8	H22	1.094293
C8	H23	1.092296
C9	H24	1.089690
C9	H25	1.089138
C10	H26	1.091956
C10	H28	1.091697
C10	H27	1.090381
C11	H31	1.092076
C11	H29	1.091070
C11	H30	1.089070
C12	H33	1.092074
C12	H32	1.091827
C12	H34	1.090591
C13	C14	1.503277
C13	H36	1.090731
C13	H35	1.088702
C14	C16	1.392445
C14	C17	1.392098
C15	H38	1.079017
C16	C19	1.386926
C16	H39	1.083951
C17	C20	1.386836
C17	H40	1.083733
C18	H41	1.078798
C19	C21	1.385761
C19	H42	1.081723
C20	C21	1.385474
C20	H43	1.081742

Solvation input


CPCM Dielectric	-0.02560978Eh
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	-1322.73847459	Eh
Nuclear Repulsion	1835.47594091	Eh
Electronic Energy	-3158.21441549	Eh
One Electron Energy	-5452.24526620	Eh
Two Electron Energy	2294.03085071	Eh
Potential Energy	-2640.90965705	Eh
Kinetic Energy	1318.17118246	Eh
Virial Ratio	2.00346487
Dispersion correction	-0.023808618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.51561	38.05778	-1.45782
y	-1.19927	1.38199	0.18273
z	-0.88932	-0.50904	-1.39836
μ [Debye]			5.15556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73847459	Eh
Final Single Point Energy	-1322.7622832
CPCM Dielectric	-0.02560978	Eh
Nuclear Repulsion	1835.47594091	Eh
Dispersion correction	-0.023808618	Eh

Report data

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