tebuconazole_CONF109_octanol

Title:	tebuconazole_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206517
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_CONF109_octanol
Cl	4.671355	3.729089	-0.662880
O	-1.940588	-0.532916	1.792626
N	-1.491485	-2.864528	0.078992
N	-0.878939	-3.303184	-1.022877
N	0.015087	-4.253555	0.795370
C	-2.150930	-0.470943	0.394992
C	-3.335649	0.514456	0.077180
C	-0.868085	-0.019567	-0.344331
C	-2.563434	-1.895625	0.009368
C	-4.667034	-0.031017	0.608155
C	-3.096637	1.868048	0.759004
C	-3.478888	0.751703	-1.429387
C	0.482621	-0.516471	0.208025
C	1.559832	0.512072	-0.003964
C	-0.950659	-3.438747	1.154583
C	1.800847	1.488371	0.960446
C	2.307308	0.555322	-1.177498
C	0.016472	-4.131598	-0.545228
C	2.752693	2.478073	0.770010
C	3.263838	1.538584	-1.389663
C	3.477405	2.495092	-0.410823
H	-0.843309	1.072372	-0.335362
H	-0.944449	-0.294799	-1.398791
H	-3.360420	-2.242278	0.666496
H	-2.939877	-1.930442	-1.010234
H	-5.435418	0.741710	0.534562
H	-4.603633	-0.323966	1.657127
H	-5.032309	-0.886369	0.036710
H	-3.165704	1.805880	1.846515
H	-3.862168	2.577689	0.440222
H	-2.134790	2.318030	0.506350
H	-4.363471	1.362319	-1.621153
H	-2.627552	1.282987	-1.855668
H	-3.608646	-0.173965	-1.993398
H	0.775995	-1.446489	-0.279470
H	0.410250	-0.731598	1.274530
H	-1.587965	0.307286	2.104419
H	-1.288668	-3.243218	2.159127
H	1.239583	1.479318	1.887612
H	2.149320	-0.190817	-1.947055
H	0.690656	-4.671645	-1.191500
H	2.925283	3.221494	1.536533
H	3.834882	1.552306	-2.308272

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	1.735453
O2	C6	1.414731
O2	H37	0.963067
N3	C9	1.446615
N3	N4	1.334821
N3	C15	1.333835
N4	C18	1.310030
N5	C18	1.346135
N5	C15	1.313625
C6	C7	1.573396
C6	C8	1.547912
C6	C9	1.532509
C7	C11	1.534347
C7	C10	1.533643
C7	C12	1.531845
C8	C13	1.541563
C8	H23	1.092461
C8	H22	1.092257
C9	H24	1.089574
C9	H25	1.087433
C10	H26	1.092217
C10	H28	1.091605
C10	H27	1.090954
C11	H31	1.091544
C11	H29	1.091474
C11	H30	1.091444
C12	H32	1.091839
C12	H34	1.091699
C12	H33	1.090299
C13	C14	1.504401
C13	H36	1.090390
C13	H35	1.090254
C14	C16	1.393318
C14	C17	1.392039
C15	H38	1.077771
C16	C19	1.386285
C16	H39	1.083852
C17	C20	1.388081
C17	H40	1.083467
C18	H41	1.078815
C19	C21	1.385591
C19	H42	1.081674
C20	C21	1.385152
C20	H43	1.081722

Solvation input


CPCM Dielectric	-0.02551081Eh
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	-1322.73731047	Eh
Nuclear Repulsion	1835.79096225	Eh
Electronic Energy	-3158.52827272	Eh
One Electron Energy	-5453.00692596	Eh
Two Electron Energy	2294.47865324	Eh
Potential Energy	-2640.90445793	Eh
Kinetic Energy	1318.16714745	Eh
Virial Ratio	2.00346706
Dispersion correction	-0.023885477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.12598	36.13250	-1.99348
y	-3.56393	4.62813	1.06421
z	1.61224	-1.42279	0.18945
μ [Debye]			5.76398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73731047	Eh
Final Single Point Energy	-1322.76119595
CPCM Dielectric	-0.02551081	Eh
Nuclear Repulsion	1835.79096225	Eh
Dispersion correction	-0.023885477	Eh

Report data

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