metconazole_cis_CONF27_water

Title:	metconazole_cis_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207755
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_cis_CONF27_water
Cl	4.733661	4.334549	1.627879
O	-1.290736	-0.841244	-1.864872
N	-1.731424	-3.365555	-0.390103
N	-2.109165	-3.537476	-1.661358
N	-3.217623	-4.951841	-0.327164
C	-1.249681	-0.923399	-0.454408
C	-2.591037	-0.413760	0.161442
C	-0.233596	0.129189	0.025730
C	-2.485528	1.103211	-0.094079
C	-0.991328	1.462720	-0.066679
C	-0.799734	-2.320812	-0.016735
C	1.106721	0.129816	-0.710937
C	-2.664883	-0.681352	1.667581
C	-3.857508	-0.967854	-0.487212
C	2.037350	1.166596	-0.145421
C	-2.404003	-4.207888	0.388770
C	2.328361	2.333050	-0.845883
C	2.606638	1.000647	1.116372
C	3.156730	3.311463	-0.312316
C	3.434449	1.965301	1.668619
C	-3.001692	-4.492414	-1.570107
C	3.701169	3.118705	0.945878
H	-0.025965	-0.081022	1.079550
H	-3.065186	1.661052	0.644087
H	-2.913804	1.344317	-1.068988
H	-0.708542	2.004376	-0.972602
H	-0.736544	2.113160	0.770677
H	-0.676187	-2.373341	1.063005
H	0.168765	-2.555224	-0.461620
H	0.951041	0.324527	-1.773178
H	1.580643	-0.853594	-0.633946
H	-3.554967	-0.203943	2.081513
H	-2.747043	-1.745166	1.899604
H	-1.809500	-0.288582	2.219299
H	-4.721136	-0.405556	-0.124885
H	-3.849724	-0.865216	-1.572481
H	-4.045537	-2.014324	-0.242021
H	-1.745824	-1.626134	-2.205509
H	-2.261988	-4.262184	1.456468
H	1.905197	2.489022	-1.830849
H	2.405567	0.100619	1.685624
H	3.370092	4.209645	-0.875980
H	3.865908	1.816662	2.649440
H	-3.510117	-4.873237	-2.441650

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	1.734774
O2	C6	1.413451
O2	H38	0.969119
N3	C11	1.448771
N3	N4	1.337286
N3	C16	1.329861
N4	C21	1.310282
N5	C21	1.342612
N5	C16	1.314536
C6	C7	1.561486
C6	C8	1.539774
C6	C11	1.531918
C7	C9	1.541955
C7	C13	1.531507
C7	C14	1.526997
C8	C10	1.536555
C8	C12	1.529421
C8	H23	1.094457
C9	C10	1.537085
C9	H24	1.091824
C9	H25	1.091788
C10	H26	1.092729
C10	H27	1.090483
C11	H29	1.091266
C11	H28	1.088054
C12	C15	1.503593
C12	H31	1.094361
C12	H30	1.091102
C13	H33	1.091918
C13	H32	1.091562
C13	H34	1.091028
C14	H35	1.092389
C14	H37	1.091134
C14	H36	1.090139
C15	C18	1.394184
C15	C17	1.391384
C16	H39	1.078469
C17	C19	1.388590
C17	H40	1.083307
C18	C20	1.385931
C18	H41	1.083756
C19	C22	1.384421
C19	H42	1.081652
C20	C22	1.387024
C20	H43	1.081786
C21	H44	1.078475

Solvation input


CPCM Dielectric	-0.02994950Eh
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	-1360.84639741	Eh
Nuclear Repulsion	1954.72922793	Eh
Electronic Energy	-3315.57562535	Eh
One Electron Energy	-5741.61445450	Eh
Two Electron Energy	2426.03882915	Eh
Potential Energy	-2716.99792587	Eh
Kinetic Energy	1356.15152846	Eh
Virial Ratio	2.00346191
Dispersion correction	-0.025347814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.35550	27.22279	-0.13271
y	-10.91507	10.44684	-0.46824
z	-1.63876	2.72864	1.08989
μ [Debye]			3.03392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84639741	Eh
Final Single Point Energy	-1360.87174523
CPCM Dielectric	-0.0299495	Eh
Nuclear Repulsion	1954.72922793	Eh
Dispersion correction	-0.025347814	Eh

Report data

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