tebuconazole_CONF20_octanol

Title:	tebuconazole_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206481
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_CONF20_octanol
Cl	4.048056	3.389522	1.307901
O	-0.807384	-0.177574	0.999915
N	-1.284915	-2.805417	-0.254212
N	-0.213700	-2.956920	0.530447
N	-0.135771	-4.402783	-1.170237
C	-1.759681	-0.367958	-0.020680
C	-2.925107	0.633346	0.287209
C	-1.162496	-0.103323	-1.428687
C	-2.295001	-1.814688	0.049143
C	-2.380363	2.065337	0.374103
C	-4.001125	0.590054	-0.801811
C	-3.587487	0.317846	1.634592
C	0.337108	-0.353450	-1.623527
C	1.253044	0.582755	-0.880402
C	-1.224467	-3.672820	-1.264025
C	1.172711	1.961272	-1.060912
C	2.231173	0.095478	-0.019383
C	0.449141	-3.923889	-0.058759
C	2.023652	2.829418	-0.395066
C	3.095573	0.945234	0.655213
C	2.980081	2.311770	0.464422
H	-1.357868	0.927655	-1.725438
H	-1.699427	-0.706551	-2.166349
H	-2.676540	-2.038611	1.044469
H	-3.104996	-1.969063	-0.660373
H	-1.606279	2.167927	1.133551
H	-3.191052	2.747639	0.638637
H	-1.967212	2.424189	-0.569408
H	-4.786295	1.314064	-0.574718
H	-4.489608	-0.383315	-0.876733
H	-3.613489	0.843350	-1.789602
H	-4.334088	1.080824	1.863222
H	-4.113981	-0.637862	1.642174
H	-2.867115	0.312309	2.452684
H	0.531383	-0.240090	-2.694372
H	0.615133	-1.382633	-1.394562
H	-0.234743	-0.954606	1.060542
H	-1.984953	-3.740600	-2.026116
H	0.434160	2.378508	-1.734970
H	2.324044	-0.972805	0.138273
H	1.383114	-4.296342	0.332203
H	1.941110	3.897196	-0.548585
H	3.844510	0.542002	1.323695

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	1.735966
O2	C6	1.408804
O2	H37	0.967146
N3	C9	1.447011
N3	N4	1.336467
N3	C15	1.332578
N4	C18	1.312079
N5	C18	1.344189
N5	C15	1.314116
C6	C7	1.567043
C6	C8	1.552142
C6	C9	1.544173
C7	C10	1.534567
C7	C12	1.534187
C7	C11	1.531553
C8	C13	1.532755
C8	H23	1.093766
C8	H22	1.090480
C9	H24	1.089214
C9	H25	1.087813
C10	H27	1.092122
C10	H28	1.090725
C10	H26	1.089262
C11	H29	1.091904
C11	H30	1.091639
C11	H31	1.090941
C12	H32	1.091705
C12	H33	1.091160
C12	H34	1.090065
C13	C14	1.505873
C13	H35	1.094213
C13	H36	1.090385
C14	C16	1.392604
C14	C17	1.391233
C15	H38	1.078757
C16	C19	1.386048
C16	H39	1.083466
C17	C20	1.387210
C17	H40	1.083840
C18	H41	1.078832
C19	C21	1.386159
C19	H42	1.081911
C20	C21	1.384616
C20	H43	1.081837

Solvation input


CPCM Dielectric	-0.02576014Eh
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	-1322.73628308	Eh
Nuclear Repulsion	1891.72469087	Eh
Electronic Energy	-3214.46097396	Eh
One Electron Energy	-5565.33111786	Eh
Two Electron Energy	2350.87014390	Eh
Potential Energy	-2640.90924537	Eh
Kinetic Energy	1318.17296229	Eh
Virial Ratio	2.00346185
Dispersion correction	-0.025721413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.92935	32.67854	-2.25081
y	-3.46698	2.99944	-0.46754
z	-6.28156	5.10085	-1.18071
μ [Debye]			6.56888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73628308	Eh
Final Single Point Energy	-1322.76200449
CPCM Dielectric	-0.02576014	Eh
Nuclear Repulsion	1891.72469087	Eh
Dispersion correction	-0.025721413	Eh

Report data

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