metconazole_trans_CONF1_gas

Title:	metconazole_trans_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465618
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_trans_CONF1_gas
Cl	-5.036892	-0.871343	0.719216
O	1.516257	-0.301325	1.623441
N	0.431381	1.725973	0.067270
N	-0.072800	2.452516	-0.943803
N	-1.606642	2.043924	0.542504
C	2.174750	-0.070145	0.397421
C	3.728987	-0.248080	0.504979
C	1.782933	-1.068997	-0.730813
C	4.141153	-0.349283	-0.963207
C	3.026896	-1.147293	-1.648781
C	1.858727	1.392947	0.075385
C	0.535296	-0.835777	-1.585885
C	4.048861	-1.568577	1.221279
C	4.452904	0.871414	1.247782
C	-0.836874	-0.871526	-0.961512
C	-0.488092	1.466582	0.971159
C	-1.128009	-1.498039	0.247534
C	-1.898579	-0.298187	-1.661665
C	-2.414411	-1.505318	0.768058
C	-3.191496	-0.305882	-1.164297
C	-1.317785	2.629418	-0.649274
C	-3.442775	-0.893829	0.067153
H	1.661216	-2.041379	-0.241779
H	5.122924	-0.808890	-1.079982
H	4.226258	0.648959	-1.401831
H	2.811594	-0.744411	-2.639851
H	3.315478	-2.186680	-1.804507
H	2.225823	1.678846	-0.907501
H	2.323302	2.047770	0.811292
H	0.555212	-1.613704	-2.357135
H	0.645262	0.097205	-2.148510
H	3.550260	-2.439481	0.792399
H	5.118993	-1.762813	1.152811
H	3.823710	-1.530419	2.290070
H	4.028346	1.043444	2.239033
H	5.499978	0.604420	1.392656
H	4.452892	1.816714	0.703341
H	1.798331	-1.147366	1.984217
H	-0.355376	0.911054	1.882030
H	-0.350037	-1.998463	0.805658
H	-1.714049	0.155199	-2.629015
H	-2.618971	-2.000445	1.707795
H	-4.001043	0.129953	-1.734757
H	-2.028549	3.169418	-1.251612
H	-2.512513	1.968894	0.983518

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.722469
O2	C6	1.410738
O2	H38	0.962035
N3	C16	1.315192
N3	N4	1.343254
N3	C11	1.465704
N4	C21	1.291522
N5	C16	1.329745
N5	H45	1.010309
N5	C21	1.358888
C6	C11	1.531083
C6	C7	1.568082
C6	C8	1.556964
C7	C9	1.528297
C7	C14	1.526132
C7	C13	1.535942
C8	H23	1.095215
C8	C10	1.547979
C8	C12	1.530404
C9	H25	1.093673
C9	C10	1.532449
C9	H24	1.090298
C10	H27	1.089888
C10	H26	1.091278
C11	H28	1.087457
C11	H29	1.089120
C12	H31	1.095032
C12	C15	1.507969
C12	H30	1.095625
C13	H34	1.092915
C13	H33	1.089770
C13	H32	1.091336
C14	H37	1.090875
C14	H36	1.090247
C14	H35	1.091981
C15	C18	1.395045
C15	C17	1.392505
C16	H39	1.075133
C17	C19	1.387742
C17	H40	1.080355
C18	C20	1.385304
C18	H41	1.084148
C19	C22	1.386621
C19	H42	1.081712
C20	C22	1.387549
C20	H43	1.082009
C21	H44	1.076846

Total SCF energy

	Value	Units
Total Energy	-1361.20353131	Eh
Nuclear Repulsion	2110.64257335	Eh
Electronic Energy	-3471.84610466	Eh
One Electron Energy	-6031.40911438	Eh
Two Electron Energy	2559.56300972	Eh
Potential Energy	-2717.69670932	Eh
Kinetic Energy	1356.49317801	Eh
Virial Ratio	2.00347245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.12063	-41.57611	0.54452
y	-2.28735	3.85933	1.57198
z	-2.23629	2.75573	0.51944
μ [Debye]			4.42990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.20353131	Eh
Dispersion correction	-0.03017637	Eh
Final Single Point Energy	-1361.23370768	Eh
Nuclear Repulsion	2110.64257335	Eh

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