hexaconazole_CONF6_gas

Title:	hexaconazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208973
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF6_gas
Cl	0.009952	0.120625	-2.655530
Cl	-2.433602	3.707896	0.403184
O	1.532892	-1.525637	1.386296
N	-0.813092	-2.585390	-0.052832
N	-0.970797	-2.831762	1.252131
N	-2.963171	-2.669652	0.250939
C	1.196302	-1.153252	0.075685
C	2.517012	-0.869888	-0.660363
C	0.501169	-2.357270	-0.599922
C	3.205910	0.455988	-0.347850
C	0.268046	0.071942	0.089013
C	3.711960	0.640336	1.078144
C	-0.290366	0.682468	-1.035155
C	-0.048963	0.656359	1.314142
C	4.515885	1.924130	1.228943
C	-1.118428	1.791832	-0.948863
C	-0.869082	1.763842	1.433038
C	-2.013580	-2.478777	-0.631681
C	-1.406215	2.328507	0.291709
C	-2.276223	-2.874644	1.388239
H	2.341191	-0.908756	-1.736394
H	3.191783	-1.699316	-0.428502
H	1.115573	-3.245257	-0.438178
H	0.390357	-2.221505	-1.671362
H	4.057738	0.539904	-1.030614
H	2.542837	1.286446	-0.609572
H	4.326949	-0.218376	1.361341
H	2.877300	0.652842	1.779621
H	0.782653	-2.003078	1.776086
H	0.374704	0.234662	2.212947
H	3.914951	2.799324	0.974669
H	4.868905	2.055877	2.252073
H	5.391380	1.928534	0.576577
H	-1.530271	2.231686	-1.845833
H	-1.084946	2.180378	2.406660
H	-2.143142	-2.266085	-1.681739
H	-2.743940	-3.065079	2.341179

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	C13	1.741113
Cl2	C19	1.723562
O3	C7	1.403447
O3	H29	0.970950
N4	C9	1.441745
N4	N5	1.337348
N4	C18	1.337013
N5	C20	1.313203
N6	C20	1.344385
N6	C18	1.310410
C7	C9	1.545741
C7	C8	1.538290
C7	C11	1.537185
C8	C10	1.526497
C8	H22	1.094087
C8	H21	1.090993
C9	H23	1.091867
C9	H24	1.085677
C10	C12	1.524313
C10	H25	1.094906
C10	H26	1.094452
C11	C13	1.395822
C11	C14	1.393908
C12	C15	1.522223
C12	H27	1.093526
C12	H28	1.090359
C13	C16	1.387019
C14	C17	1.383203
C14	H30	1.079432
C15	H33	1.091830
C15	H31	1.091669
C15	H32	1.090310
C16	C19	1.381977
C16	H34	1.080575
C17	C19	1.382024
C17	H35	1.080759
C18	H36	1.079188
C20	H37	1.078480

Total SCF energy

	Value	Units
Total Energy	-1703.69211916	Eh
Nuclear Repulsion	1911.68721040	Eh
Electronic Energy	-3615.37932955	Eh
One Electron Energy	-6135.08441914	Eh
Two Electron Energy	2519.70508959	Eh
Potential Energy	-3402.65956756	Eh
Kinetic Energy	1698.96744840	Eh
Virial Ratio	2.00278091
Dispersion correction	-0.021999105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.32781	-29.72902	0.59878
y	-6.95724	6.74280	-0.21444
z	8.86001	-9.27690	-0.41689
μ [Debye]			1.93298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69211916	Eh
Final Single Point Energy	-1703.71411826
Nuclear Repulsion	1911.6872104	Eh
Dispersion correction	-0.021999105	Eh

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