metconazole_trans_CONF28_gas

Title:	metconazole_trans_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436261
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_CONF28_gas
Cl	4.866038	3.499466	1.163690
O	-2.464098	-1.440262	1.107824
N	-1.110443	-2.983335	-0.693417
N	0.217985	-2.951184	-0.553037
N	-0.593555	-4.897407	0.201463
C	-2.084022	-0.784053	-0.083279
C	-3.262986	0.169076	-0.419920
C	-0.874100	0.156111	0.211356
C	-3.027967	1.294745	0.594514
C	-1.514184	1.507697	0.608281
C	-1.864946	-1.849799	-1.171845
C	0.186094	0.315909	-0.889641
C	-4.636435	-0.474797	-0.247871
C	-3.167473	0.713999	-1.848425
C	1.357520	1.123995	-0.404937
C	-1.577989	-4.148508	-0.227974
C	2.304636	0.538034	0.431749
C	1.528877	2.459277	-0.749493
C	3.382071	1.257826	0.918519
C	2.602249	3.197461	-0.272945
C	0.483708	-4.120497	-0.019721
C	3.522899	2.590640	0.563261
H	-0.339573	-0.262624	1.071418
H	-3.383885	0.982245	1.577637
H	-3.575261	2.202625	0.331601
H	-1.236473	2.278066	-0.114679
H	-1.155596	1.864246	1.573184
H	-1.368456	-1.450075	-2.054125
H	-2.833383	-2.236987	-1.493862
H	-0.242775	0.792882	-1.774252
H	0.551567	-0.663903	-1.196829
H	-4.797901	-0.839684	0.763779
H	-5.414932	0.259007	-0.465529
H	-4.791792	-1.309212	-0.936421
H	-3.306474	-0.067400	-2.598235
H	-3.958703	1.447517	-2.011142
H	-2.224416	1.214171	-2.065421
H	-1.681049	-1.786880	1.543919
H	-2.626658	-4.400949	-0.224047
H	2.202909	-0.508177	0.696877
H	0.816679	2.938860	-1.410185
H	4.111165	0.786796	1.563222
H	2.721949	4.234830	-0.553154
H	1.492627	-4.423474	0.212203

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	1.729307
O2	C6	1.412018
O2	H38	0.960983
N3	N4	1.336212
N3	C16	1.338979
N3	C11	1.443285
N4	C21	1.312375
N5	C21	1.346480
N5	C16	1.309342
C6	C11	1.539086
C6	C7	1.552977
C6	C8	1.560330
C7	C14	1.531891
C7	C9	1.533441
C7	C13	1.526609
C8	H23	1.095794
C8	C12	1.536796
C8	C10	1.547269
C9	C10	1.528750
C9	H25	1.092200
C9	H24	1.091267
C10	H27	1.089381
C10	H26	1.092366
C11	H29	1.091549
C11	H28	1.088439
C12	H31	1.089939
C12	C15	1.503389
C12	H30	1.092689
C13	H34	1.092925
C13	H32	1.087497
C13	H33	1.091742
C14	H35	1.091843
C14	H37	1.089319
C14	H36	1.091133
C15	C17	1.392990
C15	C18	1.389626
C16	H39	1.078633
C17	C19	1.384165
C17	H40	1.084066
C18	C20	1.387134
C18	H41	1.083393
C19	H42	1.081244
C19	C22	1.386519
C20	C22	1.383860
C20	H43	1.081194
C21	H44	1.078657

Total SCF energy

	Value	Units
Total Energy	-1360.82263180	Eh
Nuclear Repulsion	1976.00899553	Eh
Electronic Energy	-3336.83162733	Eh
One Electron Energy	-5784.09260269	Eh
Two Electron Energy	2447.26097536	Eh
Potential Energy	-2716.97624100	Eh
Kinetic Energy	1356.15360920	Eh
Virial Ratio	2.00344284
Dispersion correction	-0.025368968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.77048	34.63855	-1.13193
y	-3.65635	4.04581	0.38947
z	-8.68305	8.03600	-0.64704
μ [Debye]			3.45873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.8226318	Eh
Final Single Point Energy	-1360.84800077
Nuclear Repulsion	1976.00899553	Eh
Dispersion correction	-0.025368968	Eh

Report data

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