metconazole_trans_CONF54_gas

Title:	metconazole_trans_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207727
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_CONF54_gas
Cl	4.432692	1.613959	2.244031
O	-1.193075	-0.245337	1.270677
N	-0.592335	-2.091770	-0.853193
N	-0.214860	-2.320223	-2.115999
N	1.325881	-3.106125	-0.691290
C	-1.955110	-0.173526	0.091602
C	-3.457969	0.175522	0.388592
C	-1.569185	0.982105	-0.856664
C	-3.981723	0.620160	-0.995425
C	-2.755026	1.065767	-1.815634
C	-1.906792	-1.571267	-0.550329
C	-0.209597	1.001552	-1.556236
C	-3.548841	1.328294	1.395634
C	-4.280675	-0.977334	0.963766
C	0.960175	1.159563	-0.617929
C	0.336448	-2.573755	-0.015513
C	2.012845	0.251318	-0.614237
C	1.026777	2.232250	0.272838
C	3.081402	0.380727	0.259310
C	2.088234	2.380336	1.151605
C	0.941412	-2.923000	-1.970293
C	3.111139	1.444876	1.144141
H	-1.598735	1.885094	-0.236699
H	-4.717401	1.419670	-0.893653
H	-4.500833	-0.200393	-1.495823
H	-2.593289	0.406490	-2.672358
H	-2.861706	2.072288	-2.221634
H	-2.474176	-1.613841	-1.478506
H	-2.369835	-2.276686	0.138963
H	-0.222505	1.857069	-2.240620
H	-0.075638	0.121856	-2.185617
H	-3.130234	1.047331	2.361218
H	-3.047187	2.238486	1.066687
H	-4.596460	1.590416	1.552011
H	-5.278441	-0.623941	1.228957
H	-4.421744	-1.798336	0.260364
H	-3.828832	-1.379346	1.872887
H	-0.474560	0.391874	1.241084
H	0.249804	-2.513492	1.056979
H	2.007909	-0.578296	-1.307140
H	0.242627	2.980480	0.280159
H	3.879584	-0.348400	0.250961
H	2.122035	3.218932	1.833384
H	1.522449	-3.249180	-2.818983

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	1.727672
O2	C6	1.405728
O2	H38	0.960821
N3	C11	1.445838
N3	C16	1.340394
N3	N4	1.337669
N4	C21	1.312073
N5	C21	1.348036
N5	C16	1.311133
C6	C7	1.571185
C6	C8	1.543901
C6	C11	1.538860
C7	C9	1.545162
C7	C13	1.533387
C7	C14	1.528642
C8	C12	1.529137
C8	C10	1.527364
C8	H23	1.095728
C9	C10	1.541458
C9	H25	1.092328
C9	H24	1.091236
C10	H26	1.093060
C10	H27	1.090551
C11	H29	1.089563
C11	H28	1.088692
C12	C15	1.507897
C12	H30	1.095654
C12	H31	1.089922
C13	H34	1.091177
C13	H33	1.090097
C13	H32	1.089277
C14	H37	1.091914
C14	H35	1.091215
C14	H36	1.090284
C15	C18	1.395908
C15	C17	1.390337
C16	H39	1.077672
C17	C19	1.386234
C17	H40	1.080925
C18	C20	1.385948
C18	H41	1.083879
C19	C22	1.384277
C19	H42	1.081106
C20	C22	1.386173
C20	H43	1.081299
C21	H44	1.079014

Total SCF energy

	Value	Units
Total Energy	-1360.81968966	Eh
Nuclear Repulsion	2051.92087118	Eh
Electronic Energy	-3412.74056084	Eh
One Electron Energy	-5935.87193745	Eh
Two Electron Energy	2523.13137660	Eh
Potential Energy	-2716.95557161	Eh
Kinetic Energy	1356.13588195	Eh
Virial Ratio	2.00345379
Dispersion correction	-0.027826600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.13917	37.66896	-1.47020
y	1.52275	-0.68503	0.83773
z	-7.40436	7.16131	-0.24305
μ [Debye]			4.34518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.81968966	Eh
Final Single Point Energy	-1360.84751626
Nuclear Repulsion	2051.92087118	Eh
Dispersion correction	-0.027826600	Eh

Report data

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