triticonazole_E_CONF9_gas

Title:	triticonazole_E_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205656
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF9_gas
O	0.848360	0.448100	-1.293388
N	0.944980	-2.302055	-0.370561
N	0.975694	-3.002389	0.766778
N	-0.965467	-3.334385	-0.304363
C	3.188965	0.790535	-0.532188
C	1.837166	0.015913	-0.408087
C	3.951352	0.328240	0.725140
C	1.559216	0.170103	1.072463
C	2.875428	-0.021507	1.776976
C	2.052554	-1.467992	-0.754254
C	2.916661	2.294619	-0.452992
C	3.944875	0.503798	-1.823693
C	0.440660	0.544010	1.685378
C	-0.221683	-2.505254	-0.995812
C	-0.187827	-3.607411	0.764184
H	4.633010	1.103387	1.077892
H	4.574154	-0.541076	0.503067
H	2.941744	0.600076	2.669948
H	2.969395	-1.058260	2.109982
H	2.935324	-1.877882	-0.267987
H	2.197065	-1.559564	-1.831501
H	2.384227	2.576948	0.457490
H	3.860312	2.842310	-0.458271
H	2.337516	2.644336	-1.308776
H	4.848855	1.113169	-1.876105
H	4.262349	-0.536691	-1.906426
H	3.337832	0.743781	-2.698355
H	0.354942	1.182485	-0.917904
H	-0.481277	-2.030340	-1.928419
H	-0.483223	-4.274698	1.558872
C	-0.873164	0.841760	1.067888
C	-3.344277	1.440519	-0.070481
C	-1.211877	2.155066	0.742738
C	-1.812447	-0.158706	0.837904
C	-3.040448	0.130819	0.266205
C	-2.437352	2.460248	0.168990
H	-0.506147	2.953933	0.939202
H	-1.584298	-1.181213	1.102578
H	-3.752205	-0.661851	0.080850
H	-2.683784	3.481406	-0.087808
Cl	-4.870265	1.807563	-0.792848
H	0.487751	0.678025	2.763913

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.395808
O1	H28	0.961130
N2	C10	1.438611
N2	C14	1.339153
N2	N3	1.336021
N3	C15	1.311427
N4	C15	1.349467
N4	C14	1.311020
C5	C6	1.562946
C5	C7	1.541371
C5	C11	1.530585
C5	C12	1.523681
C6	C10	1.538895
C6	C8	1.514285
C7	C9	1.544764
C7	H17	1.092204
C7	H16	1.090846
C8	C9	1.505147
C8	C13	1.329150
C9	H19	1.092968
C9	H18	1.090029
C10	H21	1.090747
C10	H20	1.088002
C11	H22	1.091867
C11	H23	1.091087
C11	H24	1.090907
C12	H25	1.091449
C12	H27	1.091387
C12	H26	1.090987
C13	C31	1.481919
C13	H42	1.087849
C14	H29	1.078280
C15	H30	1.078916
C31	C33	1.394712
C31	C34	1.391430
C32	Cl41	1.727766
C32	C35	1.385996
C32	C36	1.385535
C33	C36	1.387124
C33	H37	1.083901
C34	C35	1.385154
C34	H38	1.080567
C35	H39	1.081333
C36	H40	1.081405

Total SCF energy

	Value	Units
Total Energy	-1359.59281938	Eh
Nuclear Repulsion	2010.90882582	Eh
Electronic Energy	-3370.50164520	Eh
One Electron Energy	-5852.67827548	Eh
Two Electron Energy	2482.17663028	Eh
Potential Energy	-2714.58209541	Eh
Kinetic Energy	1354.98927602	Eh
Virial Ratio	2.00339748
Dispersion correction	-0.026308723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.00922	-35.49158	1.51764
y	3.15490	-2.24223	0.91267
z	0.95442	-0.80160	0.15282
μ [Debye]			4.51808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59281938	Eh
Final Single Point Energy	-1359.61912811
Nuclear Repulsion	2010.90882582	Eh
Dispersion correction	-0.026308723	Eh

Report data

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