metconazole_trans_CONF75_gas

Title:	metconazole_trans_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207721
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_CONF75_gas
Cl	4.662842	3.091183	1.992554
O	-2.593682	-1.752429	0.804223
N	-0.986091	-2.297220	-1.603236
N	-0.565667	-3.016532	-0.559182
N	0.727794	-3.422597	-2.335194
C	-2.316436	-0.759092	-0.152718
C	-3.541921	0.198465	-0.110895
C	-1.112192	0.101048	0.345792
C	-3.262347	0.956708	1.193979
C	-1.757212	1.227358	1.186460
C	-2.136736	-1.411292	-1.527949
C	-0.138047	0.657190	-0.705554
C	-4.883205	-0.529516	-0.070259
C	-3.568873	1.177741	-1.288615
C	1.064657	1.285163	-0.056655
C	-0.201622	-2.556028	-2.655692
C	1.209772	2.662735	0.050591
C	2.064044	0.478390	0.481772
C	2.309814	3.227112	0.679670
C	3.170142	1.022112	1.111241
C	0.463695	-3.673684	-1.041649
C	3.285092	2.400452	1.208977
H	-0.518821	-0.547621	0.995241
H	-3.536274	0.332991	2.045916
H	-3.851983	1.873387	1.265462
H	-1.550121	2.200009	0.733169
H	-1.341777	1.274272	2.192198
H	-2.001557	-0.662988	-2.308277
H	-3.036281	-1.983745	-1.767411
H	-0.633020	1.393748	-1.342497
H	0.213178	-0.136437	-1.367198
H	-5.693187	0.196989	0.019631
H	-5.070130	-1.099256	-0.983639
H	-4.953536	-1.214259	0.771019
H	-2.647409	1.746308	-1.410557
H	-3.778438	0.679580	-2.237485
H	-4.368456	1.904602	-1.137834
H	-1.862510	-2.386636	0.790515
H	-0.338058	-2.091733	-3.620514
H	0.454176	3.316592	-0.367545
H	1.979692	-0.599561	0.402221
H	2.407263	4.301255	0.754128
H	3.939705	0.381599	1.519001
H	1.039024	-4.355022	-0.435107

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	1.728958
O2	C6	1.406883
O2	H38	0.967997
N3	C11	1.454139
N3	C16	1.337923
N3	N4	1.335745
N4	C21	1.313091
N5	C21	1.343894
N5	C16	1.310525
C6	C8	1.561588
C6	C7	1.555789
C6	C11	1.532618
C7	C9	1.534858
C7	C14	1.531905
C7	C13	1.526647
C8	C10	1.546398
C8	C12	1.537394
C8	H23	1.092998
C9	C10	1.529294
C9	H25	1.092282
C9	H24	1.090805
C10	H26	1.092890
C10	H27	1.089172
C11	H29	1.092806
C11	H28	1.089561
C12	C15	1.503967
C12	H30	1.092343
C12	H31	1.091318
C13	H33	1.092615
C13	H32	1.091769
C13	H34	1.087000
C14	H36	1.091987
C14	H37	1.091052
C14	H35	1.089603
C15	C18	1.392681
C15	C17	1.389340
C16	H39	1.079382
C17	C19	1.387211
C17	H40	1.083186
C18	C20	1.383950
C18	H41	1.084169
C19	C22	1.383727
C19	H42	1.081121
C20	C22	1.386574
C20	H43	1.081088
C21	H44	1.078480

Total SCF energy

	Value	Units
Total Energy	-1360.82451718	Eh
Nuclear Repulsion	1988.80683853	Eh
Electronic Energy	-3349.63135571	Eh
One Electron Energy	-5809.66254322	Eh
Two Electron Energy	2460.03118751	Eh
Potential Energy	-2716.97247605	Eh
Kinetic Energy	1356.14795887	Eh
Virial Ratio	2.00344841
Dispersion correction	-0.025509718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.13302	36.13179	-1.00122
y	-2.48028	2.85833	0.37805
z	-7.76159	6.96451	-0.79707
μ [Debye]			3.39185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82451718	Eh
Final Single Point Energy	-1360.8500269
Nuclear Repulsion	1988.80683853	Eh
Dispersion correction	-0.025509718	Eh

Report data

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