hexaconazole_CONF11_octanol

Title:	hexaconazole_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208967
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_CONF11_octanol
Cl	-0.332911	0.559498	-2.339948
Cl	-1.610989	5.057064	0.172696
O	0.051938	-1.028560	1.964651
N	-0.813082	-3.077195	0.015391
N	-0.484696	-3.691016	1.156263
N	-0.370001	-5.123419	-0.553083
C	-0.029409	-0.789049	0.577891
C	1.340501	-1.086977	-0.060371
C	-1.153807	-1.672288	-0.009091
C	2.441622	-0.121272	0.359976
C	-0.440451	0.675758	0.416344
C	3.810440	-0.556720	-0.149033
C	-0.590127	1.337679	-0.805486
C	-0.679875	1.442328	1.557453
C	4.926512	0.377339	0.291935
C	-0.951045	2.675014	-0.889083
C	-1.037097	2.778553	1.505310
C	-0.735699	-3.942365	-0.995194
C	-1.170113	3.389424	0.273193
C	-0.224812	-4.914965	0.766862
H	1.269322	-1.112648	-1.147964
H	1.631972	-2.098816	0.239854
H	-1.372721	-1.424044	-1.043773
H	-2.067357	-1.519155	0.567967
H	2.226264	0.884368	-0.014161
H	2.468208	-0.044789	1.450762
H	3.791424	-0.613328	-1.241874
H	4.024252	-1.570490	0.203515
H	0.118054	-1.986921	2.099036
H	-0.580705	0.986792	2.530244
H	5.002363	0.419362	1.380464
H	5.894908	0.051203	-0.090832
H	4.760041	1.395970	-0.064475
H	-1.054945	3.148478	-1.855298
H	-1.205278	3.327754	2.421220
H	-0.955959	-3.674422	-2.016718
H	0.076950	-5.682523	1.462303

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	1.739626
Cl2	C19	1.727858
O3	C7	1.409640
O3	H29	0.969993
N4	C9	1.445841
N4	N5	1.336489
N4	C18	1.332587
N5	C20	1.310429
N6	C20	1.344168
N6	C18	1.313044
C7	C9	1.545616
C7	C8	1.540387
C7	C11	1.529939
C8	C10	1.523727
C8	H22	1.094947
C8	H21	1.090222
C9	H24	1.091338
C9	H23	1.086331
C10	C12	1.523932
C10	H25	1.094381
C10	H26	1.093787
C11	C13	1.397645
C11	C14	1.395379
C12	C15	1.520702
C12	H27	1.094471
C12	H28	1.094411
C13	C16	1.387701
C14	C17	1.384133
C14	H30	1.078735
C15	H31	1.091977
C15	H33	1.091948
C15	H32	1.091176
C16	C19	1.381759
C16	H34	1.080988
C17	C19	1.381654
C17	H35	1.081109
C18	H36	1.078805
C20	H37	1.078816

Solvation input


CPCM Dielectric	-0.01915762Eh
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	-1703.71715072	Eh
Nuclear Repulsion	1844.77064561	Eh
Electronic Energy	-3548.48779634	Eh
One Electron Energy	-6001.17503329	Eh
Two Electron Energy	2452.68723696	Eh
Potential Energy	-3402.66904876	Eh
Kinetic Energy	1698.95189804	Eh
Virial Ratio	2.00280482
Dispersion correction	-0.019793125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.18809	-25.38914	-0.20105
y	-16.61281	16.82168	0.20887
z	7.42259	-7.78912	-0.36654
μ [Debye]			1.18786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71715072	Eh
Final Single Point Energy	-1703.73694385
CPCM Dielectric	-0.01915762	Eh
Nuclear Repulsion	1844.77064561	Eh
Dispersion correction	-0.019793125	Eh

Report data

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