metconazole_trans_CONF8_gas

Title:	metconazole_trans_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436252
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_trans_CONF8_gas
Cl	5.355355	1.790144	0.811627
O	-1.533466	-0.772198	1.626596
N	-0.627570	-2.215346	-0.771192
N	-0.652331	-3.062014	0.262086
N	-0.750433	-4.197159	-1.660957
C	-1.657273	-0.229964	0.331925
C	-3.102772	-0.452799	-0.234894
C	-1.553878	1.322548	0.543516
C	-3.880975	0.652207	0.488918
C	-2.982807	1.872040	0.383018
C	-0.535404	-0.784407	-0.562081
C	-0.564036	2.127836	-0.295119
C	-3.717822	-1.817871	0.059438
C	-3.162316	-0.203617	-1.746924
C	0.909414	1.987029	0.004900
C	-0.682500	-2.911996	-1.910981
C	1.400733	1.429995	1.181794
C	1.833728	2.476364	-0.915858
C	2.763696	1.365753	1.434231
C	3.196407	2.423840	-0.679276
C	-0.732316	-4.237941	-0.317303
C	3.656440	1.866600	0.503395
H	-1.276357	1.444461	1.592172
H	-4.022393	0.374476	1.536301
H	-4.872692	0.807350	0.058043
H	-3.106533	2.357084	-0.589640
H	-3.203171	2.631610	1.134192
H	0.433923	-0.577260	-0.110017
H	-0.537737	-0.322883	-1.548348
H	-0.822019	3.183406	-0.151696
H	-0.734200	1.949167	-1.362345
H	-3.685557	-2.058119	1.121379
H	-4.769498	-1.809537	-0.234434
H	-3.245893	-2.632324	-0.490331
H	-2.717027	-1.021807	-2.314406
H	-4.202375	-0.132017	-2.069959
H	-2.669924	0.719779	-2.056666
H	-1.368207	-1.724444	1.556570
H	-0.665550	-2.450087	-2.886235
H	0.724272	1.008582	1.914177
H	1.481356	2.914674	-1.842583
H	3.125317	0.922886	2.351988
H	3.895352	2.810879	-1.407893
H	-0.775205	-5.152314	0.252955

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	1.728342
O2	H38	0.969013
O2	C6	1.409084
N3	C11	1.449072
N3	C16	1.336958
N3	N4	1.336085
N4	C21	1.313352
N5	C21	1.344395
N5	C16	1.311019
C6	C7	1.568568
C6	C8	1.570272
C6	C11	1.537935
C7	C13	1.525890
C7	C14	1.533581
C7	C9	1.533148
C8	H23	1.091586
C8	C10	1.539331
C8	C12	1.526953
C9	H24	1.092769
C9	C10	1.518523
C9	H25	1.092348
C10	H26	1.093910
C10	H27	1.090765
C11	H29	1.088913
C11	H28	1.089434
C12	C15	1.510263
C12	H31	1.095377
C12	H30	1.096063
C13	H32	1.089256
C13	H33	1.091995
C13	H34	1.090090
C14	H36	1.091422
C14	H35	1.090758
C14	H37	1.091352
C15	C17	1.391676
C15	C18	1.393413
C16	H39	1.079244
C17	C19	1.387631
C17	H40	1.082392
C18	C20	1.384061
C18	H41	1.084021
C19	C22	1.383581
C19	H42	1.081286
C20	H43	1.081298
C20	C22	1.385950
C21	H44	1.078477

Total SCF energy

	Value	Units
Total Energy	-1360.82322145	Eh
Nuclear Repulsion	2005.87259876	Eh
Electronic Energy	-3366.69582021	Eh
One Electron Energy	-5843.69361634	Eh
Two Electron Energy	2476.99779613	Eh
Potential Energy	-2716.95814888	Eh
Kinetic Energy	1356.13492743	Eh
Virial Ratio	2.00345710
Dispersion correction	-0.026228692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.06047	37.28206	-0.77841
y	0.31232	0.55649	0.86881
z	-6.16126	5.46878	-0.69248
μ [Debye]			3.44812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82322145	Eh
Final Single Point Energy	-1360.84945014
Nuclear Repulsion	2005.87259876	Eh
Dispersion correction	-0.026228692	Eh

Report data

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