metconazole_cis_CONF35_water

Title:	metconazole_cis_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436276
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
metconazole_cis_CONF35_water
Cl	4.949722	4.100368	1.625532
O	-1.592343	-0.611670	-1.853043
N	-1.719375	-3.264751	-0.760810
N	-2.293805	-4.069699	0.138134
N	-3.077100	-4.512601	-1.915222
C	-1.333579	-0.810250	-0.475849
C	-2.589724	-0.475796	0.382864
C	-0.280477	0.199072	0.042551
C	-2.564412	1.062601	0.349590
C	-1.084193	1.469520	0.392421
C	-0.786051	-2.229434	-0.367319
C	0.884461	0.452933	-0.916799
C	-2.428927	-0.948271	1.830186
C	-3.910788	-1.009302	-0.163842
C	1.912876	1.361823	-0.303909
C	-2.197877	-3.538967	-1.973635
C	1.992381	2.705474	-0.657559
C	2.798325	0.884976	0.661298
C	2.919558	3.555494	-0.070363
C	3.733092	1.715826	1.258892
C	-3.096821	-4.792628	-0.599793
C	3.783628	3.050496	0.886295
H	0.141298	-0.213054	0.964691
H	-3.145051	1.485205	1.171129
H	-3.038659	1.430371	-0.566366
H	-0.882744	2.275653	-0.315899
H	-0.798109	1.847549	1.373737
H	-0.480993	-2.447822	0.652698
H	0.103697	-2.325018	-0.992058
H	0.516539	0.895468	-1.844066
H	1.361541	-0.493526	-1.186336
H	-3.272810	-0.592688	2.424714
H	-2.417966	-2.035855	1.908644
H	-1.523040	-0.570552	2.306791
H	-4.050685	-0.780655	-1.220362
H	-4.016084	-2.086508	-0.033104
H	-4.739289	-0.546687	0.377683
H	-1.996556	0.252743	-1.987229
H	-1.875958	-3.030165	-2.866429
H	1.323465	3.104314	-1.410294
H	2.765271	-0.157998	0.953748
H	2.964198	4.596303	-0.361055
H	4.413324	1.324733	2.003293
H	-3.717088	-5.562786	-0.168534

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	1.734496
O2	C6	1.415294
O2	H38	0.963641
N3	C16	1.332330
N3	N4	1.336417
N3	C11	1.448382
N4	C21	1.308433
N5	C16	1.313167
N5	C21	1.345049
C6	C7	1.557931
C6	C8	1.548061
C6	C11	1.525008
C7	C9	1.538965
C7	C13	1.530957
C7	C14	1.526016
C8	C10	1.543505
C8	H23	1.094570
C8	C12	1.530320
C9	C10	1.535730
C9	H25	1.095053
C9	H24	1.091175
C10	H27	1.089831
C10	H26	1.091856
C11	H29	1.091369
C11	H28	1.086825
C12	H30	1.091342
C12	H31	1.093636
C12	C15	1.503114
C13	H33	1.090465
C13	H34	1.091080
C13	H32	1.091806
C14	H36	1.090208
C14	H37	1.092555
C14	H35	1.089993
C15	C17	1.391685
C15	C18	1.393925
C16	H39	1.076844
C17	C19	1.388161
C17	H40	1.083112
C18	H41	1.083704
C18	C20	1.386081
C19	C22	1.384498
C19	H42	1.081563
C20	H43	1.081574
C20	C22	1.386624
C21	H44	1.078823

Solvation input


CPCM Dielectric	-0.03105234Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1360.84415545	Eh
Nuclear Repulsion	1951.25596816	Eh
Electronic Energy	-3312.10012362	Eh
One Electron Energy	-5734.32026648	Eh
Two Electron Energy	2422.22014286	Eh
Potential Energy	-2716.99976519	Eh
Kinetic Energy	1356.15560974	Eh
Virial Ratio	2.00345723
Dispersion correction	-0.025345604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.75809	27.86992	0.11182
y	-8.85467	10.19069	1.33602
z	-0.92573	1.01847	0.09275
μ [Debye]			3.41591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84415545	Eh
Final Single Point Energy	-1360.86950106
CPCM Dielectric	-0.03105234	Eh
Nuclear Repulsion	1951.25596816	Eh
Dispersion correction	-0.025345604	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License