hexaconazole_CONF4_gas

Title:	hexaconazole_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208975
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_CONF4_gas
Cl	0.152459	0.507262	-2.382146
Cl	-3.583065	3.321711	0.130529
O	1.307438	-0.789409	1.909096
N	-0.326681	-2.314991	-0.044308
N	-0.720265	-2.650832	1.188702
N	-2.386325	-2.970065	-0.267231
C	1.165351	-0.445513	0.555525
C	2.457639	0.282494	0.160438
C	0.983199	-1.748110	-0.253922
C	3.725174	-0.563190	0.224441
C	-0.033408	0.500942	0.371611
C	4.978204	0.270699	-0.017505
C	-0.537335	0.958843	-0.846933
C	-0.674953	0.984085	1.511137
C	6.252859	-0.558463	0.032643
C	-1.622806	1.818421	-0.930552
C	-1.755784	1.845409	1.460740
C	-1.337635	-2.501897	-0.898949
C	-2.231905	2.256360	0.229907
C	-1.961616	-3.038023	1.006573
H	2.557350	1.134539	0.839212
H	2.353230	0.703194	-0.841303
H	1.730464	-2.470512	0.076874
H	1.117691	-1.600716	-1.320937
H	3.797706	-1.053069	1.198192
H	3.690532	-1.361334	-0.525189
H	5.030652	1.068344	0.729348
H	4.903406	0.771165	-0.987763
H	0.643174	-1.462562	2.127223
H	-0.304647	0.679931	2.478507
H	6.246100	-1.343307	-0.725575
H	7.137129	0.055379	-0.138870
H	6.371261	-1.042327	1.003401
H	-1.984704	2.141695	-1.896018
H	-2.220991	2.190239	2.373301
H	-1.265507	-2.286603	-1.953753
H	-2.576180	-3.383659	1.822672

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	1.742590
Cl2	C19	1.723509
O3	C7	1.403783
O3	H29	0.970547
N4	C9	1.442594
N4	N5	1.337165
N4	C18	1.336927
N5	C20	1.313027
N6	C20	1.344460
N6	C18	1.310725
C7	C9	1.544391
C7	C11	1.538384
C7	C8	1.534958
C8	C10	1.525098
C8	H21	1.093918
C8	H22	1.091501
C9	H23	1.090732
C9	H24	1.085511
C10	C12	1.524465
C10	H26	1.095527
C10	H25	1.092444
C11	C13	1.395874
C11	C14	1.394104
C12	C15	1.521437
C12	H28	1.094286
C12	H27	1.093973
C13	C16	1.387124
C14	C17	1.382973
C14	H30	1.079556
C15	H31	1.091293
C15	H33	1.091107
C15	H32	1.090024
C16	C19	1.381831
C16	H34	1.080556
C17	C19	1.382216
C17	H35	1.080783
C18	H36	1.078965
C20	H37	1.078504

Total SCF energy

	Value	Units
Total Energy	-1703.69420582	Eh
Nuclear Repulsion	1873.39109704	Eh
Electronic Energy	-3577.08530286	Eh
One Electron Energy	-6058.44654492	Eh
Two Electron Energy	2481.36124206	Eh
Potential Energy	-3402.65927110	Eh
Kinetic Energy	1698.96506527	Eh
Virial Ratio	2.00278354
Dispersion correction	-0.020368717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.45765	-38.60301	0.85464
y	-12.23345	12.24970	0.01624
z	7.11097	-7.35655	-0.24557
μ [Debye]			2.26059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.69420582	Eh
Final Single Point Energy	-1703.71457454
Nuclear Repulsion	1873.39109704	Eh
Dispersion correction	-0.020368717	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License