hexaconazole_CONF8_water

Title:	hexaconazole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437184
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF8_water
Cl	0.488674	0.130007	-2.398103
Cl	-2.323865	3.673121	0.382925
O	1.293023	-1.719044	1.764345
N	-0.814856	-2.560956	-0.159084
N	-1.266354	-2.790398	1.080474
N	-2.970870	-2.316652	-0.290912
C	1.202708	-1.275040	0.428818
C	2.645435	-1.036456	-0.041750
C	0.598287	-2.422779	-0.411920
C	3.483969	-0.077390	0.805249
C	0.317494	-0.021921	0.350906
C	3.274203	1.418599	0.573612
C	-0.041692	0.645520	-0.822214
C	-0.191945	0.515612	1.533055
C	3.653224	1.884696	-0.825347
C	-0.846092	1.776000	-0.823459
C	-0.996945	1.640463	1.566833
C	-1.839801	-2.261396	-0.954189
C	-1.319577	2.267023	0.378303
C	-2.559809	-2.636112	0.947609
H	2.644956	-0.721131	-1.084584
H	3.132557	-2.015928	-0.033493
H	1.106641	-3.349849	-0.147131
H	0.731152	-2.277571	-1.478964
H	3.345382	-0.303676	1.864278
H	4.533703	-0.301317	0.595224
H	3.890291	1.955526	1.299552
H	2.243961	1.707041	0.790071
H	0.447233	-2.127824	2.009406
H	0.060687	0.054446	2.475489
H	3.023273	1.441369	-1.597567
H	3.555847	2.967135	-0.917449
H	4.688674	1.627442	-1.058831
H	-1.099334	2.261708	-1.755291
H	-1.361565	2.015942	2.512647
H	-1.723535	-2.034831	-2.002148
H	-3.231942	-2.764040	1.781348

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	1.740824
Cl2	C19	1.727926
O3	C7	1.410294
O3	H29	0.970833
N4	C18	1.331330
N4	N5	1.339029
N4	C9	1.442218
N5	C20	1.309383
N6	C18	1.312367
N6	C20	1.343488
C7	C8	1.536170
C7	C9	1.545791
C7	C11	1.536223
C8	H22	1.093948
C8	H21	1.089464
C8	C10	1.529822
C9	H23	1.089952
C9	H24	1.085044
C10	H26	1.093707
C10	C12	1.528280
C10	H25	1.091767
C11	C13	1.396676
C11	C14	1.394972
C12	H28	1.091536
C12	H27	1.093089
C12	C15	1.522495
C13	C16	1.387460
C14	H30	1.079203
C14	C17	1.383639
C15	H33	1.092177
C15	H32	1.090706
C15	H31	1.090734
C16	C19	1.381855
C16	H34	1.080905
C17	H35	1.080970
C17	C19	1.381764
C18	H36	1.078456
C20	H37	1.078540

Solvation input


CPCM Dielectric	-0.02282373Eh
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	-1703.70351361	Eh
Nuclear Repulsion	1943.36708578	Eh
Electronic Energy	-3647.07059938	Eh
One Electron Energy	-6198.55590023	Eh
Two Electron Energy	2551.48530085	Eh
Potential Energy	-3402.68625866	Eh
Kinetic Energy	1698.98274506	Eh
Virial Ratio	2.00277859
Dispersion correction	-0.023477496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.84893	-25.81787	1.03106
y	-7.05149	6.65822	-0.39328
z	5.72704	-6.23586	-0.50882
μ [Debye]			3.08873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70351361	Eh
Final Single Point Energy	-1703.7269911
CPCM Dielectric	-0.02282373	Eh
Nuclear Repulsion	1943.36708578	Eh
Dispersion correction	-0.023477496	Eh

Report data

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