metconazole_trans_CONF12_gas

Title:	metconazole_trans_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466611
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_trans_CONF12_gas
Cl	-4.710411	0.564963	-1.547313
O	2.540760	0.647818	1.672870
N	0.337683	1.548453	0.167004
N	0.367988	2.018406	1.419198
N	-1.485196	2.708623	0.509091
C	2.156272	-0.138928	0.536384
C	3.408235	-0.825216	-0.135000
C	1.326402	-1.295211	1.137437
C	3.470719	-2.217346	0.546493
C	2.442267	-2.198003	1.673458
C	1.448936	0.811806	-0.437836
C	0.415138	-2.076954	0.179333
C	4.700901	-0.038556	0.109668
C	3.262113	-0.979179	-1.653821
C	-0.852808	-1.392569	-0.254003
C	-0.798336	1.987354	-0.359880
C	-1.790142	-0.961163	0.683550
C	-1.157824	-1.229116	-1.601660
C	-2.977445	-0.364144	0.295032
C	-2.344682	-0.635810	-2.010542
C	-0.748919	2.707792	1.602456
C	-3.249006	-0.194128	-1.056725
H	0.708192	-0.919838	1.959212
H	4.474752	-2.444959	0.906059
H	3.224124	-2.998386	-0.175761
H	2.080760	-3.194452	1.927896
H	2.867121	-1.775692	2.584544
H	1.023310	0.286856	-1.288523
H	2.159305	1.550006	-0.820520
H	0.136737	-2.995302	0.703895
H	0.965158	-2.413986	-0.700409
H	4.651751	0.993789	-0.251388
H	5.021444	-0.040597	1.154681
H	5.516583	-0.507005	-0.440266
H	2.346601	-1.490214	-1.951961
H	3.307501	-0.026144	-2.184716
H	4.088334	-1.581392	-2.031368
H	3.430838	0.997828	1.557874
H	-1.098862	1.757431	-1.370341
H	-1.608469	-1.114848	1.741216
H	1.172469	1.742640	1.997860
H	-3.696596	-0.040961	1.035010
H	-2.571106	-0.533636	-3.063330
H	-0.992231	3.192115	2.535279
H	-0.471122	-1.595152	-2.357050

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.718313
O2	C6	1.434713
O2	H38	0.963312
N3	C16	1.326944
N3	N4	1.337821
N3	C11	1.464023
N4	C21	1.325261
N4	H41	1.028633
N5	C21	1.318162
N5	C16	1.321785
C6	C11	1.534055
C6	C7	1.577707
C6	C8	1.544972
C7	C9	1.551246
C7	C14	1.533582
C7	C13	1.532867
C8	C10	1.532158
C8	H23	1.094716
C8	C12	1.536062
C9	C10	1.525824
C9	H24	1.090494
C9	H25	1.092009
C10	H27	1.090378
C10	H26	1.090109
C11	H28	1.086461
C11	H29	1.093623
C12	C15	1.504610
C12	H30	1.093634
C12	H31	1.090898
C13	H34	1.089591
C13	H32	1.094766
C13	H33	1.093071
C14	H37	1.089882
C14	H35	1.090049
C14	H36	1.091872
C15	C17	1.394171
C15	C18	1.391377
C16	H39	1.078987
C17	C19	1.384582
C17	H40	1.084104
C18	H45	1.084507
C18	C20	1.388463
C19	C22	1.389208
C19	H42	1.081292
C20	H43	1.081698
C20	C22	1.386597
C21	H44	1.078855

Total SCF energy

	Value	Units
Total Energy	-1361.19379455	Eh
Nuclear Repulsion	2112.27364581	Eh
Electronic Energy	-3473.46744035	Eh
One Electron Energy	-6034.17532422	Eh
Two Electron Energy	2560.70788387	Eh
Potential Energy	-2717.67943391	Eh
Kinetic Energy	1356.48563936	Eh
Virial Ratio	2.00347085

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.54305	-37.87567	2.66738
y	-12.82971	13.92946	1.09976
z	3.88316	-2.98831	0.89485
μ [Debye]			7.67823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.19379455	Eh
Dispersion correction	-0.0299968	Eh
Final Single Point Energy	-1361.22379134	Eh
Nuclear Repulsion	2112.27364581	Eh

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