hexaconazole_CONF85_octanol

Title:	hexaconazole_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208953
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_octanol
Cl	-0.184229	0.613642	-2.354196
Cl	-1.963553	5.032107	0.001671
O	0.068675	-0.964685	1.974749
N	-0.640597	-3.018877	0.125341
N	-0.062472	-3.644326	-0.903667
N	-0.190727	-5.007390	0.866719
C	0.031238	-0.675420	0.595487
C	1.425346	-0.923322	-0.008885
C	-1.034471	-1.634725	0.035683
C	2.448179	0.165968	0.303021
C	-0.474880	0.759571	0.380636
C	3.855250	-0.176884	-0.180495
C	-0.594555	1.396282	-0.857252
C	-0.864752	1.507594	1.490739
C	4.493655	-1.363427	0.527791
C	-1.048703	2.701331	-0.983194
C	-1.322870	2.810868	1.398238
C	-0.705617	-3.841167	1.175220
C	-1.406373	3.403229	0.152719
C	0.188963	-4.831352	-0.414042
H	1.365357	-1.059762	-1.087415
H	1.771412	-1.880392	0.389166
H	-1.252000	-1.429236	-1.008623
H	-1.960393	-1.501341	0.596082
H	2.140225	1.104424	-0.164255
H	2.490139	0.370340	1.379945
H	4.489088	0.702135	-0.039258
H	3.831852	-0.360976	-1.258948
H	0.916218	-0.691692	2.343409
H	-0.810773	1.060199	2.472017
H	5.524122	-1.505738	0.198040
H	4.515470	-1.214840	1.609884
H	3.966734	-2.298973	0.334703
H	-1.118593	3.159679	-1.959925
H	-1.607548	3.348521	2.292138
H	-1.137577	-3.557578	2.121685
H	0.658457	-5.602100	-1.006005

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	1.738314
Cl2	C19	1.728152
O3	C7	1.409766
O3	H29	0.963724
N4	C9	1.441892
N4	N5	1.335767
N4	C18	1.335153
N5	C20	1.308428
N6	C20	1.347406
N6	C18	1.311625
C7	C8	1.539564
C7	C9	1.539280
C7	C11	1.536722
C8	C10	1.526442
C8	H22	1.092790
C8	H21	1.088780
C9	H24	1.090491
C9	H23	1.086333
C10	C12	1.526822
C10	H26	1.096948
C10	H25	1.092649
C11	C13	1.397172
C11	C14	1.394226
C12	C15	1.522207
C12	H28	1.094303
C12	H27	1.092874
C13	C16	1.387539
C14	C17	1.384540
C14	H30	1.079807
C15	H32	1.092465
C15	H31	1.091261
C15	H33	1.090951
C16	C19	1.382348
C16	H34	1.081190
C17	C19	1.381731
C17	H35	1.081281
C18	H36	1.078336
C20	H37	1.079304

Solvation input


CPCM Dielectric	-0.02295828Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1703.71406923	Eh
Nuclear Repulsion	1851.68383196	Eh
Electronic Energy	-3555.39790119	Eh
One Electron Energy	-6014.99258138	Eh
Two Electron Energy	2459.59468019	Eh
Potential Energy	-3402.66083449	Eh
Kinetic Energy	1698.94676526	Eh
Virial Ratio	2.00280603
Dispersion correction	-0.020421287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.34536	-25.05062	0.29474
y	-18.36993	19.76343	1.39350
z	9.94866	-9.10392	0.84473
μ [Debye]			4.20919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71406923	Eh
Final Single Point Energy	-1703.73449052
CPCM Dielectric	-0.02295828	Eh
Nuclear Repulsion	1851.68383196	Eh
Dispersion correction	-0.020421287	Eh

Report data

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