hexaconazole_CONF138_water

Title:	hexaconazole_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208946
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_CONF138_water
Cl	0.834452	0.680668	-2.264894
Cl	-2.834093	3.661086	0.152904
O	0.982791	-1.510565	1.796688
N	-0.794897	-2.614682	-0.044147
N	-0.995773	-3.601153	0.832858
N	-2.955107	-2.718056	0.186635
C	1.031154	-1.013223	0.478821
C	2.492647	-0.710244	0.106918
C	0.527054	-2.164567	-0.405455
C	3.054530	0.555661	0.743683
C	0.092807	0.195259	0.344062
C	4.547214	0.737238	0.485340
C	-0.061860	0.974475	-0.805806
C	-0.720502	0.538250	1.424033
C	4.896430	0.913475	-0.985721
C	-0.954168	2.034882	-0.873700
C	-1.616332	1.592996	1.389941
C	-1.968263	-2.096133	-0.410000
C	-1.725466	2.339052	0.232271
C	-2.298506	-3.626014	0.932952
H	2.609356	-0.666084	-0.973771
H	3.079564	-1.574545	0.433499
H	1.203842	-3.013554	-0.320592
H	0.512851	-1.868852	-1.452234
H	2.520004	1.433655	0.369317
H	2.891301	0.541774	1.826717
H	5.094267	-0.117470	0.894047
H	4.891341	1.612187	1.041970
H	1.470133	-0.911583	2.374631
H	-0.662300	-0.040348	2.333556
H	5.955372	1.141710	-1.112335
H	4.690583	0.015829	-1.570127
H	4.327230	1.732028	-1.431142
H	-1.042058	2.612554	-1.783147
H	-2.219468	1.818009	2.258179
H	-2.062009	-1.291765	-1.122707
H	-2.800675	-4.337310	1.569659

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	1.737422
Cl2	C19	1.727173
O3	C7	1.409419
O3	H29	0.964520
N4	C9	1.442464
N4	N5	1.335146
N4	C18	1.333990
N5	C20	1.306809
N6	C20	1.346292
N6	C18	1.310199
C7	C8	1.538203
C7	C9	1.536767
C7	C11	1.535931
C8	C10	1.524368
C8	H22	1.094597
C8	H21	1.087869
C9	H23	1.089047
C9	H24	1.087840
C10	C12	1.525718
C10	H26	1.095353
C10	H25	1.093957
C11	C13	1.397604
C11	C14	1.394795
C12	C15	1.522180
C12	H27	1.093999
C12	H28	1.092610
C13	C16	1.387547
C14	C17	1.384255
C14	H30	1.079535
C15	H33	1.091979
C15	H32	1.090721
C15	H31	1.090633
C16	C19	1.382242
C16	H34	1.080983
C17	C19	1.381561
C17	H35	1.080852
C18	H36	1.078771
C20	H37	1.078662

Solvation input


CPCM Dielectric	-0.03080953Eh
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	-1703.70411755	Eh
Nuclear Repulsion	1890.08146694	Eh
Electronic Energy	-3593.78558449	Eh
One Electron Energy	-6091.67481057	Eh
Two Electron Energy	2497.88922609	Eh
Potential Energy	-3402.69248832	Eh
Kinetic Energy	1698.98837078	Eh
Virial Ratio	2.00277562
Dispersion correction	-0.021566016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.38818	-29.37270	2.01549
y	-8.84185	9.93926	1.09741
z	5.87707	-6.02399	-0.14692
μ [Debye]			5.84507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70411755	Eh
Final Single Point Energy	-1703.72568356
CPCM Dielectric	-0.03080953	Eh
Nuclear Repulsion	1890.08146694	Eh
Dispersion correction	-0.021566016	Eh

Report data

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