metconazole_trans_CONF41_gas

Title:	metconazole_trans_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207731
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_CONF41_gas
Cl	4.390027	4.929240	0.780942
O	-1.222237	-1.597120	1.483368
N	-1.605688	-3.316953	-0.755769
N	-2.165609	-3.759879	-1.887288
N	-2.549873	-5.200514	-0.216435
C	-1.277321	-0.998959	0.211617
C	-2.653000	-0.342577	-0.136372
C	-0.306977	0.204841	0.085868
C	-2.285639	0.558413	-1.325601
C	-0.828373	1.013416	-1.108173
C	-0.827991	-2.098457	-0.759215
C	1.188130	-0.115349	0.040248
C	-3.138073	0.523626	1.037040
C	-3.788301	-1.301455	-0.481347
C	2.018940	1.125144	0.218018
C	-1.838348	-4.195341	0.230901
C	2.534214	1.815604	-0.873181
C	2.260138	1.639207	1.488907
C	3.262156	2.984469	-0.711103
C	2.986027	2.804314	1.672042
C	-2.724914	-4.885149	-1.514692
C	3.482852	3.474227	0.565057
H	-0.454491	0.802167	0.993049
H	-2.977078	1.397789	-1.418370
H	-2.372823	-0.006766	-2.256828
H	-0.227259	0.820481	-2.000828
H	-0.749865	2.084500	-0.922116
H	0.204125	-2.365164	-0.524310
H	-0.840158	-1.739528	-1.787059
H	1.451961	-0.590154	-0.908431
H	1.427954	-0.832582	0.830709
H	-3.428323	-0.079471	1.901377
H	-2.419376	1.275396	1.367179
H	-4.034679	1.066498	0.736337
H	-3.969763	-2.023429	0.316670
H	-4.712163	-0.735688	-0.619345
H	-3.613782	-1.852469	-1.402763
H	-1.504907	-0.958243	2.142984
H	-1.479497	-4.064861	1.237663
H	2.369549	1.435652	-1.874269
H	1.880671	1.115663	2.358918
H	3.657215	3.507515	-1.571014
H	3.169337	3.186367	2.666852
H	-3.275122	-5.502302	-2.207713

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	1.728189
O2	C6	1.406478
O2	H38	0.960812
N3	C11	1.445530
N3	C16	1.341348
N3	N4	1.337920
N4	C21	1.310680
N5	C21	1.347429
N5	C16	1.310248
C6	C7	1.563466
C6	C8	1.551295
C6	C11	1.534050
C7	C13	1.537042
C7	C9	1.536555
C7	C14	1.525570
C8	C10	1.533421
C8	C12	1.529689
C8	H23	1.096146
C9	C10	1.542053
C9	H25	1.092800
C9	H24	1.091442
C10	H26	1.093341
C10	H27	1.089955
C11	H28	1.091594
C11	H29	1.088780
C12	C15	1.503553
C12	H31	1.093969
C12	H30	1.093178
C13	H32	1.093183
C13	H33	1.091181
C13	H34	1.090429
C14	H36	1.092088
C14	H35	1.091332
C14	H37	1.087695
C15	C18	1.391976
C15	C17	1.390308
C16	H39	1.076740
C17	C19	1.386512
C17	H40	1.083354
C18	C20	1.384893
C18	H41	1.083980
C19	C22	1.384613
C19	H42	1.081247
C20	C22	1.386014
C20	H43	1.081302
C21	H44	1.078835

Total SCF energy

	Value	Units
Total Energy	-1360.82070988	Eh
Nuclear Repulsion	1946.50473508	Eh
Electronic Energy	-3307.32544496	Eh
One Electron Energy	-5724.81063584	Eh
Two Electron Energy	2417.48519088	Eh
Potential Energy	-2716.95640926	Eh
Kinetic Energy	1356.13569939	Eh
Virial Ratio	2.00345468
Dispersion correction	-0.024981018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.62351	26.60303	-0.02048
y	-10.49325	11.61400	1.12075
z	-3.32201	3.58597	0.26396
μ [Debye]			2.92713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82070988	Eh
Final Single Point Energy	-1360.84569089
Nuclear Repulsion	1946.50473508	Eh
Dispersion correction	-0.024981018	Eh

Report data

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