hexaconazole_CONF71_water

Title:	hexaconazole_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208927
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_CONF71_water
Cl	0.145667	0.647018	-2.224037
Cl	-1.740394	5.057978	0.061408
O	-0.243698	-1.098247	2.027863
N	-0.743866	-3.044382	-0.020828
N	-0.067093	-3.634821	-1.011361
N	-0.341341	-5.054180	0.704432
C	-0.086846	-0.753926	0.668024
C	1.367519	-1.031772	0.245614
C	-1.095992	-1.646189	-0.073561
C	2.366426	0.019172	0.721182
C	-0.504170	0.708318	0.450646
C	3.816527	-0.402593	0.505315
C	-0.432168	1.393415	-0.764852
C	-0.998262	1.435303	1.532695
C	4.182029	-0.615158	-0.956970
C	-0.809572	2.722101	-0.894700
C	-1.381357	2.762314	1.436398
C	-0.889170	-3.897937	0.992440
C	-1.279436	3.399775	0.214888
C	0.146702	-4.830954	-0.529409
H	1.437050	-1.146369	-0.833720
H	1.642699	-2.003713	0.667412
H	-1.175351	-1.375218	-1.122148
H	-2.083100	-1.519140	0.371793
H	2.190325	0.965528	0.202246
H	2.224574	0.231774	1.786516
H	4.018035	-1.316928	1.071029
H	4.467310	0.366124	0.928815
H	0.536972	-0.821366	2.521391
H	-1.089619	0.955067	2.495187
H	3.949922	0.268535	-1.555071
H	5.247934	-0.816831	-1.069129
H	3.648451	-1.458428	-1.397377
H	-0.732376	3.217609	-1.852468
H	-1.750880	3.282343	2.308888
H	-1.412650	-3.651694	1.901478
H	0.673378	-5.580315	-1.099325

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	1.737879
Cl2	C19	1.727911
O3	C7	1.411496
O3	H29	0.964198
N4	C9	1.442816
N4	N5	1.337085
N4	C18	1.332810
N5	C20	1.307180
N6	C20	1.345503
N6	C18	1.311474
C7	C8	1.539742
C7	C9	1.537679
C7	C11	1.536089
C8	C10	1.525930
C8	H22	1.094672
C8	H21	1.087625
C9	H24	1.090350
C9	H23	1.085936
C10	C12	1.525542
C10	H26	1.095563
C10	H25	1.093570
C11	C13	1.397132
C11	C14	1.394082
C12	C15	1.522187
C12	H27	1.093913
C12	H28	1.092610
C13	C16	1.387336
C14	C17	1.384555
C14	H30	1.079520
C15	H31	1.092022
C15	H33	1.090765
C15	H32	1.090599
C16	C19	1.382461
C16	H34	1.081114
C17	C19	1.381605
C17	H35	1.080841
C18	H36	1.077505
C20	H37	1.078765

Solvation input


CPCM Dielectric	-0.02636584Eh
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	-1703.70438002	Eh
Nuclear Repulsion	1860.00484139	Eh
Electronic Energy	-3563.70922141	Eh
One Electron Energy	-6031.62891176	Eh
Two Electron Energy	2467.91969035	Eh
Potential Energy	-3402.68259834	Eh
Kinetic Energy	1698.97821832	Eh
Virial Ratio	2.00278177
Dispersion correction	-0.020739572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.64929	-22.47250	0.17678
y	-17.53977	18.94489	1.40512
z	7.96266	-6.91098	1.05168
μ [Debye]			4.48369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70438002	Eh
Final Single Point Energy	-1703.72511959
CPCM Dielectric	-0.02636584	Eh
Nuclear Repulsion	1860.00484139	Eh
Dispersion correction	-0.020739572	Eh

Report data

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