metconazole_trans_CONF23_gas

Title:	metconazole_trans_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207738
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_trans_CONF23_gas
Cl	5.053236	1.441470	1.756227
O	-0.666076	-0.531081	1.072143
N	-0.733564	-1.916881	-1.536431
N	-0.167659	-2.689170	-0.606816
N	-0.640612	-3.901149	-2.423211
C	-1.517604	-0.108643	0.049050
C	-3.010547	-0.542513	0.253926
C	-1.625447	1.435653	0.107190
C	-3.771585	0.465532	-0.616093
C	-2.975946	1.779734	-0.544463
C	-0.928403	-0.496980	-1.323589
C	-0.483767	2.275367	-0.471456
C	-3.399723	-0.350935	1.726182
C	-3.360793	-1.980427	-0.119465
C	0.890477	2.036329	0.097383
C	-1.005162	-2.656973	-2.615948
C	1.124648	2.040707	1.469791
C	1.979089	1.845867	-0.745227
C	2.395824	1.862147	1.984017
C	3.262052	1.661136	-0.249839
C	-0.137782	-3.871950	-1.177044
C	3.462033	1.670246	1.118101
H	-1.683656	1.673036	1.172467
H	-4.805126	0.579685	-0.284275
H	-3.828181	0.107831	-1.648459
H	-2.832497	2.203883	-1.541655
H	-3.499228	2.543476	0.031956
H	0.048320	-0.021421	-1.422464
H	-1.554037	-0.137155	-2.141810
H	-0.751631	3.325190	-0.307721
H	-0.446981	2.166742	-1.559975
H	-2.829392	-1.008456	2.380146
H	-3.259233	0.668507	2.085060
H	-4.457237	-0.589326	1.852408
H	-2.751727	-2.705848	0.421181
H	-4.401736	-2.179607	0.142747
H	-3.267521	-2.182720	-1.185824
H	-0.352915	-1.427607	0.879683
H	-1.464793	-2.255418	-3.506248
H	0.302786	2.179489	2.159700
H	1.831101	1.846761	-1.819375
H	2.558354	1.865471	3.052907
H	4.094496	1.512100	-0.923442
H	0.265138	-4.736846	-0.674470

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	1.729587
O2	C6	1.396522
O2	H38	0.968953
N3	C11	1.448925
N3	C16	1.336734
N3	N4	1.334490
N4	C21	1.313401
N5	C21	1.344107
N5	C16	1.310732
C6	C7	1.568151
C6	C8	1.549148
C6	C11	1.543406
C7	C13	1.534828
C7	C9	1.533710
C7	C14	1.526332
C8	C10	1.538470
C8	C12	1.530812
C8	H23	1.092957
C9	C10	1.537953
C9	H25	1.094044
C9	H24	1.091486
C10	H26	1.093102
C10	H27	1.090589
C11	H29	1.091044
C11	H28	1.090835
C12	C15	1.506407
C12	H30	1.095759
C12	H31	1.094544
C13	H34	1.091375
C13	H33	1.089859
C13	H32	1.088706
C14	H36	1.091783
C14	H35	1.090640
C14	H37	1.089378
C15	C17	1.392250
C15	C18	1.389728
C16	H39	1.079417
C17	C19	1.382823
C17	H40	1.081985
C18	C20	1.387634
C18	H41	1.084295
C19	C22	1.386881
C19	H42	1.081181
C20	C22	1.382510
C20	H43	1.081164
C21	H44	1.078411

Total SCF energy

	Value	Units
Total Energy	-1360.82054134	Eh
Nuclear Repulsion	2015.75556060	Eh
Electronic Energy	-3376.57610194	Eh
One Electron Energy	-5863.83211461	Eh
Two Electron Energy	2487.25601267	Eh
Potential Energy	-2716.96128583	Eh
Kinetic Energy	1356.14074449	Eh
Virial Ratio	2.00345082
Dispersion correction	-0.026050853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.09592	36.81960	-1.27631
y	0.51619	0.25473	0.77092
z	-5.02207	4.32581	-0.69626
μ [Debye]			4.18284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82054134	Eh
Final Single Point Energy	-1360.84659219
Nuclear Repulsion	2015.7555606	Eh
Dispersion correction	-0.026050853	Eh

Report data

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