hexaconazole_CONF118_water

Title:	hexaconazole_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208948
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_CONF118_water
Cl	0.613690	0.512834	-2.443985
Cl	-2.712402	3.701223	0.196845
O	1.066875	-1.551658	1.658776
N	-0.894256	-2.648312	0.004982
N	-1.055486	-3.599887	0.927785
N	-3.031823	-2.672403	0.406252
C	1.015315	-1.092984	0.326912
C	2.448115	-0.840444	-0.173625
C	0.408301	-2.254080	-0.475077
C	3.092777	0.430537	0.366058
C	0.101082	0.137951	0.236213
C	4.554899	0.549858	-0.044552
C	-0.133419	0.886368	-0.920197
C	-0.599913	0.540160	1.372785
C	5.201938	1.827362	0.466169
C	-0.991470	1.976470	-0.942333
C	-1.460222	1.624601	1.384768
C	-2.075846	-2.102628	-0.285275
C	-1.647914	2.340761	0.218321
C	-2.346490	-3.577437	1.128927
H	2.485224	-0.828308	-1.261970
H	3.038075	-1.709433	0.133349
H	1.063045	-3.122199	-0.414272
H	0.319188	-1.991807	-1.526859
H	2.548350	1.309258	0.008102
H	3.032331	0.462989	1.460229
H	4.626471	0.513268	-1.135642
H	5.108595	-0.317360	0.326555
H	1.622025	-0.954692	2.174188
H	-0.478465	-0.013099	2.291721
H	5.177000	1.876447	1.556409
H	6.245860	1.897259	0.158333
H	4.687223	2.711618	0.085731
H	-1.141940	2.530302	-1.858374
H	-1.975100	1.895397	2.295682
H	-2.200537	-1.318888	-1.015975
H	-2.818292	-4.250669	1.827302

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	1.737708
Cl2	C19	1.727557
O3	C7	1.409575
O3	H29	0.964474
N4	C9	1.443097
N4	N5	1.335311
N4	C18	1.333482
N5	C20	1.306772
N6	C20	1.345744
N6	C18	1.310246
C7	C8	1.538580
C7	C9	1.536163
C7	C11	1.535985
C8	C10	1.523890
C8	H22	1.094270
C8	H21	1.089045
C9	H23	1.089044
C9	H24	1.087646
C10	C12	1.523364
C10	H26	1.096320
C10	H25	1.093930
C11	C13	1.397284
C11	C14	1.394619
C12	C15	1.520366
C12	H27	1.094047
C12	H28	1.093786
C13	C16	1.387467
C14	C17	1.384300
C14	H30	1.079485
C15	H31	1.091629
C15	H33	1.091592
C15	H32	1.090606
C16	C19	1.382297
C16	H34	1.080973
C17	C19	1.381561
C17	H35	1.080830
C18	H36	1.078758
C20	H37	1.078687

Solvation input


CPCM Dielectric	-0.03087957Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1703.70522093	Eh
Nuclear Repulsion	1879.98551173	Eh
Electronic Energy	-3583.69073265	Eh
One Electron Energy	-6071.46700269	Eh
Two Electron Energy	2487.77627004	Eh
Potential Energy	-3402.69543955	Eh
Kinetic Energy	1698.99021862	Eh
Virial Ratio	2.00277518
Dispersion correction	-0.020937432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.40293	-30.37648	2.02644
y	-7.11233	8.11478	1.00244
z	7.72228	-8.09817	-0.37589
μ [Debye]			5.82546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70522093	Eh
Final Single Point Energy	-1703.72615836
CPCM Dielectric	-0.03087957	Eh
Nuclear Repulsion	1879.98551173	Eh
Dispersion correction	-0.020937432	Eh

Report data

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