tebuconazole_CONF137_octanol

Title:	tebuconazole_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206507
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_CONF137_octanol
Cl	4.984883	3.981267	-1.266957
O	-1.728562	-0.838615	1.649514
N	-1.640612	-3.034426	0.068788
N	-0.784815	-3.399954	1.028322
N	-2.312507	-4.997252	0.705950
C	-1.739373	-0.509582	0.281221
C	-3.151274	0.100387	0.004579
C	-0.616091	0.497478	-0.042274
C	-1.476182	-1.771918	-0.609173
C	-4.241936	-0.968251	0.137638
C	-3.469647	1.208230	1.017019
C	-3.226589	0.701884	-1.401473
C	0.733421	0.140440	0.588853
C	1.810702	1.085568	0.137918
C	-2.543768	-3.997930	-0.113082
C	2.615137	0.788442	-0.958432
C	2.006133	2.303118	0.785151
C	-1.228360	-4.580415	1.383694
C	3.591611	1.670234	-1.397996
C	2.975172	3.199399	0.360638
C	3.763417	2.872562	-0.731385
H	-0.893246	1.497538	0.297604
H	-0.496451	0.568329	-1.127114
H	-2.125813	-1.783802	-1.481606
H	-0.457047	-1.757530	-0.996491
H	-5.226272	-0.499237	0.082388
H	-4.188103	-1.496549	1.090015
H	-4.213092	-1.704746	-0.666763
H	-3.543310	0.829029	2.036476
H	-4.433066	1.659683	0.770574
H	-2.734639	2.014640	1.011550
H	-4.243532	1.044890	-1.602350
H	-2.570497	1.564530	-1.522870
H	-2.978558	-0.015203	-2.187123
H	1.025971	-0.883015	0.336364
H	0.652001	0.182793	1.676486
H	-1.008880	-1.454059	1.840726
H	-3.334091	-3.936274	-0.844237
H	2.487054	-0.151603	-1.482142
H	1.396949	2.560750	1.643558
H	-0.750500	-5.160256	2.157906
H	4.211349	1.417568	-2.247882
H	3.114300	4.137868	0.880422

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	1.734371
O2	C6	1.407340
O2	H37	0.966062
N3	C9	1.442427
N3	N4	1.336677
N3	C15	1.333082
N4	C18	1.310156
N5	C18	1.344792
N5	C15	1.312608
C6	C9	1.567024
C6	C7	1.562708
C6	C8	1.542913
C7	C11	1.534181
C7	C10	1.532722
C7	C12	1.531161
C8	C13	1.531986
C8	H23	1.093715
C8	H22	1.091994
C9	H25	1.090348
C9	H24	1.087796
C10	H26	1.091762
C10	H28	1.091017
C10	H27	1.090421
C11	H30	1.092118
C11	H31	1.091130
C11	H29	1.090189
C12	H34	1.092236
C12	H32	1.091869
C12	H33	1.090574
C13	C14	1.502379
C13	H35	1.093982
C13	H36	1.091498
C14	C17	1.392671
C14	C16	1.391899
C15	H38	1.078425
C16	C19	1.387182
C16	H39	1.083680
C17	C20	1.386567
C17	H40	1.083671
C18	H41	1.078874
C19	C21	1.385453
C19	H42	1.081768
C20	C21	1.385881
C20	H43	1.081784

Solvation input


CPCM Dielectric	-0.02580609Eh
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	-1322.73790497	Eh
Nuclear Repulsion	1803.26658917	Eh
Electronic Energy	-3126.00449414	Eh
One Electron Energy	-5387.88858344	Eh
Two Electron Energy	2261.88408931	Eh
Potential Energy	-2640.91021653	Eh
Kinetic Energy	1318.17231156	Eh
Virial Ratio	2.00346358
Dispersion correction	-0.022875903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.28729	34.58225	-0.70504
y	-6.64522	6.93152	0.28630
z	1.43985	-2.61889	-1.17904
μ [Debye]			3.56684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73790497	Eh
Final Single Point Energy	-1322.76078087
CPCM Dielectric	-0.02580609	Eh
Nuclear Repulsion	1803.26658917	Eh
Dispersion correction	-0.022875903	Eh

Report data

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