metconazole_cis_CONF30_water

Title:	metconazole_cis_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465560
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_cis_CONF30_water
Cl	-4.939031	2.477689	-1.855818
O	2.314368	-0.605741	2.000105
N	1.006342	-2.680725	0.538872
N	0.507409	-2.707336	1.778299
N	-0.928316	-3.705399	0.481511
C	2.293815	-0.563019	0.586515
C	3.548858	0.142444	-0.017086
C	1.060213	0.178125	-0.039509
C	3.028187	0.620314	-1.374438
C	1.632334	1.152901	-1.078932
C	2.268038	-2.039441	0.182942
C	0.118120	0.840860	0.969724
C	4.778666	-0.749498	-0.146697
C	3.925286	1.349906	0.848744
C	-1.151305	1.280848	0.298366
C	0.114108	-3.289995	-0.223606
C	-2.148733	0.345427	0.028741
C	-1.354170	2.595546	-0.107924
C	-3.314409	0.701691	-0.629712
C	-2.515110	2.973554	-0.769783
C	-0.659829	-3.319802	1.718035
C	-3.485090	2.019541	-1.026709
H	0.464541	-0.559519	-0.585787
H	2.972999	-0.219573	-2.074323
H	3.687069	1.365639	-1.823886
H	1.688444	2.164537	-0.669076
H	1.007188	1.209910	-1.969947
H	3.071037	-2.600807	0.660252
H	2.356466	-2.160980	-0.894444
H	0.610156	1.698809	1.436999
H	-0.137420	0.141471	1.768657
H	4.634215	-1.568818	-0.852606
H	5.623524	-0.162641	-0.511785
H	5.073309	-1.177605	0.813740
H	4.372633	1.044996	1.795793
H	4.667789	1.953369	0.324368
H	3.082008	2.005579	1.076183
H	2.201026	0.281668	2.359842
H	0.259376	-3.416641	-1.284658
H	-2.013683	-0.684491	0.340785
H	-0.597445	3.343875	0.093127
H	-4.078007	-0.038477	-0.826947
H	-2.655466	4.000913	-1.077719
H	-1.278934	-3.466999	2.587887
H	0.980687	-2.230783	2.543311

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	1.735300
O2	C6	1.414385
O2	H38	0.964236
N3	C11	1.459386
N3	N4	1.336346
N3	C16	1.322371
N4	H45	1.018007
N4	C21	1.319542
N5	C21	1.322786
N5	C16	1.325292
C6	C8	1.569387
C6	C7	1.561136
C6	C11	1.530803
C7	C13	1.524725
C7	C9	1.530315
C7	C14	1.532751
C8	C10	1.535549
C8	H23	1.094241
C8	C12	1.531440
C9	H25	1.091622
C9	C10	1.522951
C9	H24	1.094667
C10	H26	1.092949
C10	H27	1.089938
C11	H28	1.089846
C11	H29	1.087820
C12	H30	1.093856
C12	C15	1.501916
C12	H31	1.092126
C13	H32	1.091082
C13	H33	1.091547
C13	H34	1.092030
C14	H36	1.091077
C14	H35	1.090867
C14	H37	1.092132
C15	C17	1.393762
C15	C18	1.390919
C16	H39	1.078412
C17	C19	1.385383
C17	H40	1.084593
C18	H41	1.083075
C18	C20	1.388787
C19	C22	1.386891
C19	H42	1.081588
C20	H43	1.081661
C20	C22	1.384562
C21	H44	1.077776

Solvation input


CPCM Dielectric	-0.12159946Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1361.29099157	Eh
Nuclear Repulsion	2022.60064825	Eh
Electronic Energy	-3383.89163982	Eh
One Electron Energy	-5854.04925316	Eh
Two Electron Energy	2470.15761335	Eh
Potential Energy	-2717.73488477	Eh
Kinetic Energy	1356.44389321	Eh
Virial Ratio	2.00357339

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.17020	-36.67358	3.49662
y	-2.68430	-0.98203	-3.66632
z	5.61161	-3.29292	2.31870
μ [Debye]			14.16231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.29099157	Eh
Dispersion correction	-0.02685233	Eh
Final Single Point Energy	-1361.31784389	Eh
CPCM Dielectric	-0.12159946	Eh
Nuclear Repulsion	2022.60064825	Eh

Report data

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