hexaconazole_CONF8_gas

Title:	hexaconazole_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437224
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF8_gas
Cl	0.446215	0.130523	-2.416764
Cl	-2.192986	3.791377	0.378156
O	1.253227	-1.708121	1.753487
N	-0.832992	-2.564062	-0.163416
N	-1.258609	-2.824971	1.077460
N	-3.002144	-2.544241	-0.293116
C	1.179117	-1.260150	0.425649
C	2.627318	-1.022924	-0.031198
C	0.574151	-2.399348	-0.426746
C	3.454655	-0.067681	0.832721
C	0.315688	0.007217	0.338327
C	3.266597	1.430310	0.590962
C	-0.042776	0.673215	-0.834224
C	-0.148860	0.576412	1.523555
C	3.640409	1.885155	-0.813490
C	-0.808442	1.829856	-0.831899
C	-0.913038	1.728053	1.558856
C	-1.888268	-2.387330	-0.965496
C	-1.242007	2.353897	0.370835
C	-2.565472	-2.804010	0.951508
H	2.638689	-0.699837	-1.072617
H	3.115487	-2.002361	-0.015678
H	1.095484	-3.324865	-0.174865
H	0.696499	-2.231179	-1.492142
H	3.283743	-0.294536	1.886367
H	4.507751	-0.302459	0.650442
H	3.895892	1.960071	1.311177
H	2.244268	1.738200	0.814721
H	0.418051	-2.151241	1.974973
H	0.121992	0.111263	2.459179
H	2.977356	1.471876	-1.574144
H	3.584813	2.970437	-0.899818
H	4.659734	1.587598	-1.068101
H	-1.062394	2.313539	-1.764207
H	-1.245881	2.133235	2.503994
H	-1.798012	-2.149720	-2.014174
H	-3.222001	-2.985887	1.787634

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	1.743003
Cl2	C19	1.723590
O3	C7	1.403326
O3	H29	0.971046
N4	C18	1.337226
N4	N5	1.337534
N4	C9	1.441015
N5	C20	1.313086
N6	C18	1.310510
N6	C20	1.344340
C7	C8	1.536968
C7	C9	1.546070
C7	C11	1.536019
C8	H22	1.094462
C8	H21	1.090444
C8	C10	1.530794
C9	H23	1.091702
C9	H24	1.085504
C10	H25	1.091258
C10	C12	1.528983
C10	H26	1.094238
C11	C13	1.395323
C11	C14	1.394472
C12	H28	1.090881
C12	H27	1.093329
C12	C15	1.522861
C13	C16	1.387108
C14	H30	1.079406
C14	C17	1.382567
C15	H33	1.091966
C15	H32	1.090129
C15	H31	1.090428
C16	C19	1.381726
C16	H34	1.080573
C17	H35	1.080853
C17	C19	1.382496
C18	H36	1.079041
C20	H37	1.078525

Total SCF energy

	Value	Units
Total Energy	-1703.69080530	Eh
Nuclear Repulsion	1935.34798751	Eh
Electronic Energy	-3639.03879282	Eh
One Electron Energy	-6182.38415866	Eh
Two Electron Energy	2543.34536584	Eh
Potential Energy	-3402.65677891	Eh
Kinetic Energy	1698.96597360	Eh
Virial Ratio	2.00278100
Dispersion correction	-0.023189696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.54453	-25.85248	0.69205
y	-7.29584	7.11512	-0.18073
z	5.86854	-6.13022	-0.26168
μ [Debye]			1.93590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.6908053	Eh
Final Single Point Energy	-1703.713995
Nuclear Repulsion	1935.34798751	Eh
Dispersion correction	-0.023189696	Eh

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