hexaconazole_CONF13_water

Title:	hexaconazole_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208947
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_CONF13_water
Cl	0.048333	0.670403	-2.202533
Cl	-1.704621	5.063906	0.205806
O	-0.145026	-1.033703	2.063659
N	-0.736955	-3.021972	-0.058738
N	-0.602771	-3.706716	1.083210
N	0.039814	-4.962573	-0.656142
C	-0.062973	-0.757574	0.680816
C	1.370711	-1.048072	0.199520
C	-1.104684	-1.624970	-0.060218
C	2.406196	-0.056564	0.714814
C	-0.465038	0.707084	0.507059
C	3.837210	-0.456319	0.367282
C	-0.451337	1.400271	-0.706337
C	-0.884263	1.434937	1.620815
C	4.129701	-0.449674	-1.126077
C	-0.830519	2.731202	-0.808080
C	-1.264205	2.764097	1.550988
C	-0.336390	-3.777782	-1.078420
C	-1.234798	3.405912	0.327787
C	-0.136857	-4.859317	0.671487
H	1.405628	-1.100188	-0.887574
H	1.640507	-2.049252	0.553302
H	-1.213735	-1.331400	-1.100677
H	-2.078696	-1.511771	0.416662
H	2.210339	0.939120	0.305351
H	2.312459	0.032366	1.799771
H	4.050578	-1.446721	0.780437
H	4.521865	0.233587	0.866807
H	-0.074697	-1.993190	2.178024
H	-0.916202	0.956060	2.586425
H	5.180546	-0.665863	-1.321798
H	3.543256	-1.193998	-1.665917
H	3.906445	0.524561	-1.565292
H	-0.805187	3.229879	-1.766549
H	-1.577097	3.283064	2.445637
H	-0.348357	-3.436707	-2.101103
H	0.076650	-5.660499	1.360701

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	1.738097
Cl2	C19	1.727587
O3	C7	1.412528
O3	H29	0.968835
N4	C9	1.444590
N4	N5	1.338254
N4	C18	1.330959
N5	C20	1.309611
N6	C20	1.343307
N6	C18	1.312851
C7	C9	1.544885
C7	C8	1.539963
C7	C11	1.528748
C8	C10	1.523432
C8	H22	1.095588
C8	H21	1.088902
C9	H24	1.090380
C9	H23	1.086568
C10	C12	1.525904
C10	H25	1.094261
C10	H26	1.092624
C11	C13	1.397507
C11	C14	1.394981
C12	C15	1.521748
C12	H27	1.094129
C12	H28	1.092817
C13	C16	1.387627
C14	C17	1.384160
C14	H30	1.078307
C15	H33	1.091736
C15	H32	1.090579
C15	H31	1.090559
C16	C19	1.381618
C16	H34	1.080733
C17	C19	1.381670
C17	H35	1.080567
C18	H36	1.078126
C20	H37	1.078190

Solvation input


CPCM Dielectric	-0.02220654Eh
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	-1703.70519775	Eh
Nuclear Repulsion	1862.90590011	Eh
Electronic Energy	-3566.61109786	Eh
One Electron Energy	-6037.35611839	Eh
Two Electron Energy	2470.74502053	Eh
Potential Energy	-3402.68877748	Eh
Kinetic Energy	1698.98357973	Eh
Virial Ratio	2.00277908
Dispersion correction	-0.020726778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.59292	-22.74380	-0.15088
y	-18.47311	18.77001	0.29690
z	5.22121	-5.59807	-0.37686
μ [Debye]			1.27835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70519775	Eh
Final Single Point Energy	-1703.72592453
CPCM Dielectric	-0.02220654	Eh
Nuclear Repulsion	1862.90590011	Eh
Dispersion correction	-0.020726778	Eh

Report data

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