hexaconazole_CONF68_water

Title:	hexaconazole_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208929
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_CONF68_water
Cl	0.238727	0.696317	-2.330197
Cl	-1.728551	5.010106	0.055129
O	-0.272633	-1.139734	1.864097
N	-0.776133	-3.078836	-0.096524
N	0.119354	-3.831675	-0.743634
N	-0.917592	-5.036032	0.840716
C	-0.014915	-0.793861	0.519365
C	1.475700	-1.002965	0.212420
C	-0.938504	-1.670466	-0.360976
C	2.399638	-0.053200	0.968142
C	-0.433722	0.668352	0.346357
C	3.877760	-0.367447	0.758526
C	-0.364532	1.384022	-0.851884
C	-0.919291	1.371151	1.449390
C	4.352506	-0.166919	-0.673598
C	-0.760009	2.710873	-0.950057
C	-1.317317	2.695048	1.382920
C	-1.375107	-3.807272	0.846076
C	-1.236529	3.358345	0.173581
C	-0.005613	-4.988860	-0.147442
H	1.648322	-0.923579	-0.859117
H	1.733366	-2.036144	0.470862
H	-0.770263	-1.514736	-1.422164
H	-1.977155	-1.414551	-0.151761
H	2.209766	0.978571	0.657322
H	2.178482	-0.095777	2.037735
H	4.081711	-1.394696	1.075424
H	4.464735	0.274622	1.419933
H	0.359227	-1.811321	2.141334
H	-0.988082	0.875157	2.404621
H	5.426864	-0.334401	-0.758759
H	3.865337	-0.849150	-1.371558
H	4.150694	0.850386	-1.015047
H	-0.689950	3.228414	-1.896452
H	-1.682488	3.193459	2.269661
H	-2.146728	-3.415829	1.488957
H	0.582894	-5.842005	-0.446057

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	1.738467
Cl2	C19	1.727551
O3	C7	1.412215
O3	H29	0.962879
N4	C9	1.442153
N4	N5	1.336942
N4	C18	1.333373
N5	C20	1.307723
N6	C20	1.345506
N6	C18	1.311183
C7	C9	1.548048
C7	C8	1.536188
C7	C11	1.530816
C8	C10	1.525395
C8	H22	1.095739
C8	H21	1.088252
C9	H24	1.089981
C9	H23	1.085669
C10	C12	1.525626
C10	H25	1.094172
C10	H26	1.093047
C11	C13	1.397409
C11	C14	1.395129
C12	C15	1.522030
C12	H27	1.094194
C12	H28	1.092818
C13	C16	1.388011
C14	C17	1.384033
C14	H30	1.078521
C15	H33	1.091891
C15	H32	1.090835
C15	H31	1.090664
C16	C19	1.381613
C16	H34	1.080935
C17	C19	1.381662
C17	H35	1.080774
C18	H36	1.077925
C20	H37	1.078595

Solvation input


CPCM Dielectric	-0.02532361Eh
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	-1703.70363807	Eh
Nuclear Repulsion	1852.25889895	Eh
Electronic Energy	-3555.96253702	Eh
One Electron Energy	-6016.04305462	Eh
Two Electron Energy	2460.08051759	Eh
Potential Energy	-3402.68501081	Eh
Kinetic Energy	1698.98137274	Eh
Virial Ratio	2.00277947
Dispersion correction	-0.020500737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.03214	-22.86759	0.16454
y	-17.27574	18.03787	0.76212
z	8.77859	-8.20846	0.57012
μ [Debye]			2.45510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70363807	Eh
Final Single Point Energy	-1703.72413881
CPCM Dielectric	-0.02532361	Eh
Nuclear Repulsion	1852.25889895	Eh
Dispersion correction	-0.020500737	Eh

Report data

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