metconazole_cis_CONF1_gas

Title:	metconazole_cis_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207795
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_cis_CONF1_gas
Cl	4.945643	0.325034	-0.634304
O	-1.465439	0.251588	-1.476168
N	-0.443502	-1.932019	0.191964
N	0.456097	-1.692796	-0.767969
N	1.453103	-2.618990	1.004986
C	-2.083556	-0.115687	-0.278379
C	-3.615204	0.154661	-0.405936
C	-1.638122	0.713425	0.979961
C	-4.044531	0.315453	1.053811
C	-2.938748	1.157917	1.677206
C	-1.838640	-1.617513	-0.015237
C	-0.714273	1.899911	0.687201
C	-4.394588	-0.943683	-1.124166
C	-3.855147	1.465881	-1.165131
C	0.702508	1.527539	0.346983
C	0.172201	-2.484109	1.243663
C	1.521667	0.936506	1.304566
C	1.240171	1.765727	-0.913128
C	2.826400	0.573220	1.018023
C	2.545382	1.413374	-1.219349
C	1.579329	-2.115019	-0.236425
C	3.329672	0.812190	-0.250022
H	-1.097053	0.053805	1.666592
H	-4.106818	-0.661521	1.544681
H	-5.033171	0.768943	1.147229
H	-3.125528	2.218036	1.489957
H	-2.881024	1.045312	2.760673
H	-2.188340	-2.208730	-0.862102
H	-2.377886	-1.952224	0.871683
H	-0.698387	2.527147	1.584413
H	-1.139534	2.517663	-0.105485
H	-5.433514	-0.637470	-1.257629
H	-3.984188	-1.138259	-2.116671
H	-4.415214	-1.884697	-0.571886
H	-3.300866	2.311596	-0.759590
H	-3.580660	1.373455	-2.214147
H	-4.915601	1.721257	-1.118429
H	-0.595809	-0.173199	-1.536086
H	-0.347059	-2.776996	2.143558
H	1.136124	0.745970	2.299563
H	0.626809	2.228423	-1.676024
H	3.440614	0.096489	1.769033
H	2.945627	1.599261	-2.206534
H	2.517831	-2.054877	-0.764313

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	C22	1.730999
O2	C6	1.397018
O2	H38	0.969686
N3	C11	1.445080
N3	C16	1.337895
N3	N4	1.337153
N4	C21	1.312426
N5	C21	1.345742
N5	C16	1.309912
C6	C8	1.571387
C6	C7	1.560546
C6	C11	1.544250
C7	C14	1.534030
C7	C9	1.530045
C7	C13	1.526320
C8	C10	1.541218
C8	C12	1.531977
C8	H23	1.095133
C9	C10	1.523523
C9	H24	1.095131
C9	H25	1.091691
C10	H26	1.092612
C10	H27	1.090831
C11	H29	1.090617
C11	H28	1.090416
C12	C15	1.503887
C12	H30	1.094836
C12	H31	1.091245
C13	H33	1.091492
C13	H32	1.091305
C13	H34	1.091305
C14	H37	1.091770
C14	H35	1.089461
C14	H36	1.088265
C15	C17	1.391872
C15	C18	1.390574
C16	H39	1.079456
C17	C19	1.384345
C17	H40	1.083959
C18	C20	1.386182
C18	H41	1.082733
C19	C22	1.385037
C19	H42	1.080994
C20	C22	1.384243
C20	H43	1.081334
C21	H44	1.078457

Total SCF energy

	Value	Units
Total Energy	-1360.82600564	Eh
Nuclear Repulsion	2089.89539152	Eh
Electronic Energy	-3450.72139716	Eh
One Electron Energy	-6012.30935603	Eh
Two Electron Energy	2561.58795887	Eh
Potential Energy	-2716.97856080	Eh
Kinetic Energy	1356.15255516	Eh
Virial Ratio	2.00344611
Dispersion correction	-0.029372069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.75963	41.08019	-1.67944
y	4.93305	-4.91001	0.02304
z	3.12473	-2.45830	0.66643
μ [Debye]			4.59299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82600564	Eh
Final Single Point Energy	-1360.85537771
Nuclear Repulsion	2089.89539152	Eh
Dispersion correction	-0.029372069	Eh

Report data

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