hexaconazole_CONF61_water

Title:	hexaconazole_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208930
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_CONF61_water
Cl	-0.117321	0.537037	-2.318538
Cl	-1.601366	5.052645	0.055425
O	-0.092873	-1.111222	1.988830
N	-0.879519	-3.080118	0.054381
N	-0.345926	-3.717030	-0.993258
N	-0.468621	-5.088923	0.777704
C	-0.076091	-0.799366	0.612241
C	1.314589	-1.133322	0.042471
C	-1.188363	-1.671443	0.006230
C	2.394769	-0.112153	0.384279
C	-0.469405	0.671480	0.408324
C	3.776654	-0.571321	-0.062705
C	-0.508489	1.330415	-0.822893
C	-0.819809	1.435287	1.520616
C	4.856475	0.456298	0.237351
C	-0.854708	2.668515	-0.941449
C	-1.168716	2.772551	1.435998
C	-0.936049	-3.906310	1.098660
C	-1.179534	3.382931	0.196543
C	-0.121018	-4.910582	-0.509736
H	1.272719	-1.263762	-1.037318
H	1.601014	-2.107983	0.449150
H	-1.373067	-1.420224	-1.034004
H	-2.115904	-1.500158	0.553109
H	2.168754	0.847375	-0.089262
H	2.421385	0.084797	1.462634
H	3.756066	-0.778890	-1.136607
H	4.022489	-1.518018	0.426629
H	0.747427	-0.855047	2.386269
H	-0.820935	0.976686	2.497866
H	4.652597	1.403215	-0.265918
H	4.923079	0.660968	1.307509
H	5.837569	0.113520	-0.093168
H	-0.865225	3.142319	-1.912977
H	-1.424884	3.321429	2.331200
H	-1.338852	-3.620562	2.056273
H	0.307075	-5.691635	-1.118334

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	1.737646
Cl2	C19	1.727947
O3	C7	1.411571
O3	H29	0.964203
N4	C9	1.442937
N4	N5	1.337133
N4	C18	1.332782
N5	C20	1.307266
N6	C20	1.345413
N6	C18	1.311516
C7	C8	1.539531
C7	C9	1.537829
C7	C11	1.536120
C8	C10	1.525257
C8	H22	1.094254
C8	H21	1.088445
C9	H24	1.090297
C9	H23	1.085962
C10	C12	1.523232
C10	H26	1.096516
C10	H25	1.093626
C11	C13	1.397003
C11	C14	1.394051
C12	C15	1.520542
C12	H27	1.093972
C12	H28	1.093672
C13	C16	1.387240
C14	C17	1.384620
C14	H30	1.079506
C15	H32	1.091588
C15	H31	1.091557
C15	H33	1.090543
C16	C19	1.382363
C16	H34	1.080957
C17	C19	1.381640
C17	H35	1.080868
C18	H36	1.077462
C20	H37	1.078749

Solvation input


CPCM Dielectric	-0.02660913Eh
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	-1703.70550957	Eh
Nuclear Repulsion	1847.70607380	Eh
Electronic Energy	-3551.41158337	Eh
One Electron Energy	-6006.97099695	Eh
Two Electron Energy	2455.55941358	Eh
Potential Energy	-3402.68528136	Eh
Kinetic Energy	1698.97977178	Eh
Virial Ratio	2.00278152
Dispersion correction	-0.020078446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.67765	-24.35652	0.32113
y	-15.32469	16.71494	1.39025
z	9.45198	-8.48542	0.96656
μ [Debye]			4.38057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70550957	Eh
Final Single Point Energy	-1703.72558802
CPCM Dielectric	-0.02660913	Eh
Nuclear Repulsion	1847.7060738	Eh
Dispersion correction	-0.020078446	Eh

Report data

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