hexaconazole_CONF85_water

Title:	hexaconazole_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208925
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_CONF85_water
Cl	-0.184364	0.597757	-2.349070
Cl	-1.910787	5.043948	-0.005299
O	0.035673	-0.979054	1.980093
N	-0.657503	-3.024584	0.102758
N	-0.084039	-3.649800	-0.930983
N	-0.123255	-4.988446	0.869131
C	0.008941	-0.686706	0.599605
C	1.407650	-0.937841	0.007401
C	-1.053777	-1.639080	0.026147
C	2.428459	0.151708	0.323668
C	-0.484684	0.752352	0.382980
C	3.828696	-0.181288	-0.185215
C	-0.593400	1.388175	-0.856105
C	-0.860739	1.508617	1.491965
C	4.491681	-1.351757	0.526046
C	-1.030526	2.698436	-0.985904
C	-1.298321	2.818719	1.396388
C	-0.662010	-3.829773	1.164581
C	-1.376723	3.407694	0.149039
C	0.214804	-4.815856	-0.421264
H	1.355134	-1.072386	-1.071585
H	1.750439	-1.894329	0.410955
H	-1.263488	-1.423366	-1.017289
H	-1.984032	-1.513457	0.581269
H	2.109620	1.094709	-0.126790
H	2.483416	0.337580	1.403028
H	4.457059	0.705123	-0.069592
H	3.781191	-0.381289	-1.259775
H	0.866828	-0.670463	2.358898
H	-0.810600	1.067074	2.475697
H	5.512752	-1.495829	0.171073
H	4.540113	-1.180715	1.603222
H	3.961846	-2.291244	0.365060
H	-1.094240	3.154991	-1.963474
H	-1.570732	3.362936	2.289387
H	-1.082491	-3.549311	2.115698
H	0.691106	-5.581561	-1.012827

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	1.738107
Cl2	C19	1.728112
O3	C7	1.411357
O3	H29	0.964127
N4	C9	1.443095
N4	N5	1.337302
N4	C18	1.332598
N5	C20	1.307214
N6	C20	1.345062
N6	C18	1.311515
C7	C8	1.539533
C7	C9	1.537934
C7	C11	1.536711
C8	C10	1.526169
C8	H22	1.093265
C8	H21	1.088610
C9	H24	1.090558
C9	H23	1.085942
C10	C12	1.526601
C10	H26	1.096625
C10	H25	1.092621
C11	C13	1.396933
C11	C14	1.393988
C12	C15	1.521657
C12	H28	1.094046
C12	H27	1.092673
C13	C16	1.387339
C14	C17	1.384551
C14	H30	1.079446
C15	H32	1.091746
C15	H31	1.090573
C15	H33	1.090540
C16	C19	1.382387
C16	H34	1.080808
C17	C19	1.381636
C17	H35	1.080660
C18	H36	1.077073
C20	H37	1.078478

Solvation input


CPCM Dielectric	-0.02630908Eh
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	-1703.70422534	Eh
Nuclear Repulsion	1854.00194296	Eh
Electronic Energy	-3557.70616830	Eh
One Electron Energy	-6019.58993478	Eh
Two Electron Energy	2461.88376647	Eh
Potential Energy	-3402.68453362	Eh
Kinetic Energy	1698.98030827	Eh
Virial Ratio	2.00278044
Dispersion correction	-0.020470659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.11543	-24.85315	0.26229
y	-18.32268	19.80308	1.48040
z	10.01248	-9.10752	0.90497
μ [Debye]			4.46035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70422534	Eh
Final Single Point Energy	-1703.724696
CPCM Dielectric	-0.02630908	Eh
Nuclear Repulsion	1854.00194296	Eh
Dispersion correction	-0.020470659	Eh

Report data

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