metconazole_trans_CONF21_gas

Title:	metconazole_trans_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207739
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_CONF21_gas
Cl	4.588950	4.705336	0.984216
O	-1.535861	-1.594619	1.562157
N	-1.516801	-3.397459	-0.677860
N	-2.296495	-3.622068	-1.738280
N	-2.534047	-5.270443	-0.239424
C	-1.281138	-1.088602	0.265307
C	-2.552574	-0.389215	-0.310459
C	-0.252490	0.069273	0.484049
C	-2.525323	0.943218	0.450612
C	-1.067078	1.375167	0.421015
C	-0.679830	-2.224194	-0.578870
C	0.969107	0.109716	-0.444813
C	-3.873033	-1.119569	-0.065312
C	-2.418283	-0.141303	-1.816291
C	1.885060	1.253328	-0.103269
C	-1.668883	-4.394128	0.206691
C	2.000384	2.361494	-0.933662
C	2.631371	1.237784	1.072173
C	2.827477	3.426716	-0.609800
C	3.462162	2.291029	1.413678
C	-2.887739	-4.752984	-1.432119
C	3.554272	3.385189	0.566985
H	0.125289	-0.071807	1.500009
H	-2.855678	0.787935	1.480678
H	-3.198009	1.680506	0.007251
H	-0.853240	1.913959	-0.505866
H	-0.808280	2.056305	1.231057
H	0.255795	-2.539104	-0.113420
H	-0.450216	-1.910250	-1.594434
H	0.654445	0.204811	-1.487535
H	1.536462	-0.822087	-0.376596
H	-4.094389	-1.255401	0.995743
H	-4.693129	-0.517332	-0.460249
H	-3.925890	-2.085549	-0.565570
H	-1.480395	0.342713	-2.093022
H	-2.495651	-1.068920	-2.383802
H	-3.222658	0.514190	-2.154679
H	-2.354204	-2.099610	1.548942
H	-1.124406	-4.445431	1.137158
H	1.436731	2.398390	-1.858103
H	2.568898	0.385028	1.738248
H	2.905690	4.280134	-1.269025
H	4.036368	2.262152	2.329388
H	-3.595816	-5.222053	-2.097033

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	1.728418
O2	C6	1.415188
O2	H38	0.961705
N3	C11	1.444600
N3	C16	1.341234
N3	N4	1.335239
N4	C21	1.312355
N5	C21	1.347362
N5	C16	1.309754
C6	C8	1.564174
C6	C7	1.561153
C6	C11	1.537457
C7	C9	1.534715
C7	C14	1.532000
C7	C13	1.528766
C8	C10	1.540417
C8	C12	1.535161
C8	H23	1.093067
C9	C10	1.521162
C9	H24	1.092833
C9	H25	1.092094
C10	H26	1.093221
C10	H27	1.089538
C11	H28	1.091424
C11	H29	1.087499
C12	C15	1.504484
C12	H30	1.093309
C12	H31	1.093070
C13	H32	1.092377
C13	H33	1.091431
C13	H34	1.089114
C14	H37	1.091420
C14	H35	1.091094
C14	H36	1.090196
C15	C18	1.392439
C15	C17	1.389563
C16	H39	1.079285
C17	C19	1.386963
C17	H40	1.083355
C18	C20	1.384256
C18	H41	1.083860
C19	C22	1.383755
C19	H42	1.081211
C20	C22	1.386564
C20	H43	1.081236
C21	H44	1.078661

Total SCF energy

	Value	Units
Total Energy	-1360.82226885	Eh
Nuclear Repulsion	1951.64577792	Eh
Electronic Energy	-3312.46804677	Eh
One Electron Energy	-5735.09800783	Eh
Two Electron Energy	2422.62996106	Eh
Potential Energy	-2716.96389045	Eh
Kinetic Energy	1356.14162160	Eh
Virial Ratio	2.00345144
Dispersion correction	-0.025424048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.80609	26.68515	-0.12094
y	-10.81546	11.16812	0.35266
z	-6.03561	5.86140	-0.17421
μ [Debye]			1.04598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.82226885	Eh
Final Single Point Energy	-1360.8476929
Nuclear Repulsion	1951.64577792	Eh
Dispersion correction	-0.025424048	Eh

Report data

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