hexaconazole_CONF3_octanol

Title:	hexaconazole_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208962
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_CONF3_octanol
Cl	0.208129	0.268631	-2.461828
Cl	-2.993285	3.501363	0.276934
O	1.377388	-1.274481	1.738877
N	-0.643066	-2.504187	-0.077003
N	-1.016293	-2.738758	1.184301
N	-2.795285	-2.754339	-0.164960
C	1.182710	-0.912628	0.392227
C	2.555452	-0.469768	-0.130229
C	0.726369	-2.168326	-0.383037
C	3.130821	0.751396	0.578627
C	0.138206	0.211095	0.294536
C	4.493515	1.171523	0.032981
C	-0.345497	0.770320	-0.890335
C	-0.385558	0.742683	1.472933
C	5.599785	0.150711	0.260215
C	-1.303034	1.774840	-0.906330
C	-1.337980	1.746296	1.491788
C	-1.715221	-2.504111	-0.868439
C	-1.797025	2.254724	0.291596
C	-2.314591	-2.884184	1.083800
H	2.494235	-0.267331	-1.200586
H	3.229670	-1.324542	-0.021137
H	1.372052	-3.001421	-0.101054
H	0.804895	-2.050738	-1.459135
H	2.440130	1.592586	0.471849
H	3.217583	0.559505	1.651490
H	4.778778	2.114355	0.507027
H	4.408286	1.386920	-1.036957
H	0.611449	-1.790542	2.036728
H	-0.031902	0.367961	2.421709
H	5.692799	-0.103050	1.318514
H	5.426804	-0.777407	-0.286462
H	6.565134	0.538791	-0.068589
H	-1.654904	2.174257	-1.847375
H	-1.710966	2.120135	2.435259
H	-1.661394	-2.330482	-1.931863
H	-2.933883	-3.092444	1.942229

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	1.740053
Cl2	C19	1.727820
O3	C7	1.407943
O3	H29	0.970411
N4	C9	1.442848
N4	N5	1.336117
N4	C18	1.332624
N5	C20	1.310277
N6	C20	1.344369
N6	C18	1.313025
C7	C9	1.544687
C7	C11	1.537298
C7	C8	1.534114
C8	C10	1.524719
C8	H22	1.094125
C8	H21	1.091051
C9	H23	1.091086
C9	H24	1.085348
C10	C12	1.526817
C10	H25	1.093644
C10	H26	1.093337
C11	C13	1.396646
C11	C14	1.394824
C12	C15	1.522342
C12	H28	1.094727
C12	H27	1.093173
C13	C16	1.387874
C14	C17	1.383728
C14	H30	1.079660
C15	H31	1.092265
C15	H33	1.091154
C15	H32	1.090954
C16	C19	1.381790
C16	H34	1.081162
C17	C19	1.381913
C17	H35	1.081208
C18	H36	1.078849
C20	H37	1.078793

Solvation input


CPCM Dielectric	-0.02012693Eh
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	-1703.71686780	Eh
Nuclear Repulsion	1895.96812101	Eh
Electronic Energy	-3599.68498881	Eh
One Electron Energy	-6103.76282632	Eh
Two Electron Energy	2504.07783751	Eh
Potential Energy	-3402.67682060	Eh
Kinetic Energy	1698.95995280	Eh
Virial Ratio	2.00279990
Dispersion correction	-0.021285668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.83099	-33.78524	1.04575
y	-8.97609	8.76743	-0.20866
z	7.44976	-7.96814	-0.51838
μ [Debye]			3.01377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.7168678	Eh
Final Single Point Energy	-1703.73815346
CPCM Dielectric	-0.02012693	Eh
Nuclear Repulsion	1895.96812101	Eh
Dispersion correction	-0.021285668	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License