hexaconazole_CONF7_water

Title:	hexaconazole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208928
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_CONF7_water
Cl	0.383928	0.529115	-2.268212
Cl	-3.420467	3.312583	0.176472
O	1.259960	-1.018148	2.003247
N	-0.396433	-2.355304	-0.093489
N	-0.905498	-2.678458	1.100865
N	-2.515811	-2.674378	-0.454308
C	1.186497	-0.623508	0.651099
C	2.529974	0.043333	0.329148
C	0.965540	-1.888303	-0.207212
C	3.741810	-0.881907	0.409160
C	0.037527	0.382416	0.464051
C	5.064134	-0.125383	0.314255
C	-0.380419	0.921966	-0.755165
C	-0.663407	0.814915	1.589551
C	5.283626	0.578224	-1.017243
C	-1.436303	1.816698	-0.854203
C	-1.717700	1.709199	1.525988
C	-1.369788	-2.340389	-1.001039
C	-2.101930	2.202199	0.293800
C	-2.173751	-2.861564	0.831259
H	2.656338	0.870175	1.035263
H	2.480004	0.497488	-0.660015
H	1.636343	-2.675199	0.136173
H	1.173205	-1.727887	-1.260324
H	3.723169	-1.438955	1.347972
H	3.704799	-1.624709	-0.393955
H	5.880630	-0.832087	0.482188
H	5.121831	0.602966	1.128757
H	0.523916	-1.622037	2.189517
H	-0.377747	0.447783	2.563620
H	5.219632	-0.125229	-1.849993
H	4.549940	1.365804	-1.194783
H	6.268970	1.044216	-1.057277
H	-1.730915	2.203827	-1.819444
H	-2.227050	2.008334	2.431165
H	-1.202539	-2.105938	-2.040192
H	-2.877767	-3.148152	1.596249

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	1.740077
Cl2	C19	1.727790
O3	C7	1.410476
O3	H29	0.970123
N4	C9	1.444297
N4	N5	1.337930
N4	C18	1.330898
N5	C20	1.309458
N6	C20	1.343401
N6	C18	1.312948
C7	C9	1.544418
C7	C11	1.538506
C7	C8	1.534034
C8	C10	1.526767
C8	H21	1.094639
C8	H22	1.089586
C9	H23	1.089539
C9	H24	1.085312
C10	C12	1.526393
C10	H26	1.094586
C10	H25	1.091796
C11	C13	1.397240
C11	C14	1.394673
C12	C15	1.521883
C12	H28	1.094182
C12	H27	1.092839
C13	C16	1.387532
C14	C17	1.383950
C14	H30	1.079443
C15	H31	1.091977
C15	H32	1.090916
C15	H33	1.090713
C16	C19	1.381876
C16	H34	1.080905
C17	C19	1.381654
C17	H35	1.080863
C18	H36	1.078322
C20	H37	1.078416

Solvation input


CPCM Dielectric	-0.02274726Eh
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	-1703.70549938	Eh
Nuclear Repulsion	1893.99714565	Eh
Electronic Energy	-3597.70264503	Eh
One Electron Energy	-6099.75896575	Eh
Two Electron Energy	2502.05632071	Eh
Potential Energy	-3402.68604748	Eh
Kinetic Energy	1698.98054810	Eh
Virial Ratio	2.00278105
Dispersion correction	-0.021169299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.39757	-35.17377	1.22380
y	-11.19669	11.01104	-0.18564
z	5.34592	-5.75489	-0.40897
μ [Debye]			3.31352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70549938	Eh
Final Single Point Energy	-1703.72666868
CPCM Dielectric	-0.02274726	Eh
Nuclear Repulsion	1893.99714565	Eh
Dispersion correction	-0.021169299	Eh

Report data

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