hexaconazole_CONF2_octanol

Title:	hexaconazole_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208964
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_CONF2_octanol
Cl	0.377361	0.296260	-2.365227
Cl	-2.748710	3.609540	0.364004
O	1.232511	-1.501754	1.812244
N	-0.739555	-2.535166	-0.159501
N	-1.187097	-2.791863	1.073049
N	-2.892634	-2.691757	-0.363858
C	1.135928	-1.064577	0.477500
C	2.555244	-0.670828	0.050888
C	0.658865	-2.253463	-0.384057
C	3.163907	0.460873	0.871479
C	0.164120	0.123364	0.380011
C	4.605297	0.773218	0.476929
C	-0.221735	0.764319	-0.799485
C	-0.387518	0.634558	1.554641
C	4.758534	1.317545	-0.936291
C	-1.112110	1.828957	-0.815069
C	-1.274895	1.696172	1.574188
C	-1.767542	-2.470862	-1.004146
C	-1.636778	2.286694	0.378402
C	-2.483531	-2.878725	0.902772
H	2.551669	-0.404413	-1.005793
H	3.184813	-1.562993	0.138112
H	1.248908	-3.132452	-0.119196
H	0.794749	-2.082518	-1.447294
H	2.562091	1.368382	0.758352
H	3.135948	0.203198	1.932386
H	5.220141	-0.124792	0.594198
H	5.005945	1.504963	1.183487
H	0.423113	-1.988191	2.037964
H	-0.107922	0.196925	2.501153
H	5.791678	1.605228	-1.137007
H	4.477546	0.586780	-1.696211
H	4.137061	2.203004	-1.087399
H	-1.388131	2.291922	-1.752267
H	-1.672614	2.050690	2.514935
H	-1.652334	-2.270734	-2.057934
H	-3.153787	-3.085138	1.722345

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	1.740558
Cl2	C19	1.728156
O3	C7	1.407833
O3	H29	0.970925
N4	C9	1.444078
N4	N5	1.336176
N4	C18	1.332035
N5	C20	1.310450
N6	C20	1.344126
N6	C18	1.313238
C7	C9	1.543800
C7	C11	1.537894
C7	C8	1.533458
C8	C10	1.524660
C8	H22	1.095410
C8	H21	1.089754
C9	H23	1.091295
C9	H24	1.085431
C10	C12	1.526707
C10	H25	1.094784
C10	H26	1.092109
C11	C13	1.396753
C11	C14	1.394769
C12	C15	1.522158
C12	H27	1.094626
C12	H28	1.093249
C13	C16	1.387971
C14	C17	1.383779
C14	H30	1.079621
C15	H33	1.092291
C15	H32	1.091078
C15	H31	1.091071
C16	C19	1.381728
C16	H34	1.081140
C17	C19	1.381875
C17	H35	1.081142
C18	H36	1.078792
C20	H37	1.078679

Solvation input


CPCM Dielectric	-0.01987687Eh
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	-1703.71697469	Eh
Nuclear Repulsion	1902.22528570	Eh
Electronic Energy	-3605.94226039	Eh
One Electron Energy	-6116.28407962	Eh
Two Electron Energy	2510.34181923	Eh
Potential Energy	-3402.67622530	Eh
Kinetic Energy	1698.95925061	Eh
Virial Ratio	2.00280038
Dispersion correction	-0.021477196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.97404	-30.90423	1.06981
y	-8.04119	7.76229	-0.27890
z	5.53710	-5.99334	-0.45624
μ [Debye]			3.04002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.71697469	Eh
Final Single Point Energy	-1703.73845188
CPCM Dielectric	-0.01987687	Eh
Nuclear Repulsion	1902.2252857	Eh
Dispersion correction	-0.021477196	Eh

Report data

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