metconazole_cis_CONF55_water

Title:	metconazole_cis_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207752
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_CONF55_water
Cl	4.888607	4.181815	1.474875
O	-1.351365	-0.924603	-1.828641
N	-1.604833	-3.338626	-0.236562
N	-2.545899	-3.889848	0.534485
N	-2.446260	-4.942180	-1.443315
C	-1.359378	-0.847978	-0.416711
C	-2.734487	-0.327755	0.097399
C	-0.373566	0.270826	-0.012419
C	-2.646885	1.160032	-0.275568
C	-1.196403	1.575746	-0.012551
C	-0.852677	-2.172875	0.172276
C	0.889563	0.339549	-0.877354
C	-2.857506	-0.476277	1.615426
C	-3.956066	-0.975644	-0.552260
C	1.896842	1.298031	-0.307010
C	-1.560618	-3.973832	-1.408159
C	2.686705	0.931463	0.781301
C	2.055532	2.578245	-0.828951
C	3.606845	1.807566	1.334935
C	2.968871	3.472742	-0.287885
C	-3.019514	-4.840058	-0.231104
C	3.738448	3.077066	0.792894
H	-0.051922	0.057603	1.012201
H	-3.368632	1.755919	0.286569
H	-2.889583	1.288857	-1.332813
H	-0.844634	2.273315	-0.774738
H	-1.095014	2.090465	0.943556
H	-0.851353	-2.149589	1.259106
H	0.180385	-2.327430	-0.143541
H	0.629868	0.647741	-1.890957
H	1.348493	-0.650113	-0.954476
H	-3.752425	0.043144	1.962672
H	-2.956330	-1.520073	1.915192
H	-2.011349	-0.052792	2.159512
H	-3.975893	-0.860085	-1.638189
H	-4.052494	-2.035820	-0.317164
H	-4.861218	-0.488077	-0.184766
H	-2.134591	-1.394149	-2.134958
H	-0.858469	-3.724981	-2.187707
H	2.591369	-0.061259	1.205407
H	1.462915	2.890256	-1.680178
H	4.214942	1.500623	2.175021
H	3.076524	4.462605	-0.710127
H	-3.808984	-5.493251	0.105992

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	1.734484
O2	C6	1.414030
O2	H38	0.963196
N3	C11	1.446327
N3	N4	1.335651
N3	C16	1.333447
N4	C21	1.308945
N5	C21	1.344807
N5	C16	1.312744
C6	C7	1.557519
C6	C8	1.544992
C6	C11	1.535905
C7	C9	1.536323
C7	C13	1.530228
C7	C14	1.527767
C8	C10	1.542685
C8	C12	1.532426
C8	H23	1.094881
C9	C10	1.531631
C9	H25	1.092367
C9	H24	1.091787
C10	H26	1.091455
C10	H27	1.090576
C11	H29	1.091258
C11	H28	1.087080
C12	C15	1.502861
C12	H31	1.093616
C12	H30	1.090786
C13	H34	1.091490
C13	H32	1.091448
C13	H33	1.090475
C14	H35	1.092240
C14	H37	1.091821
C14	H36	1.090203
C15	C17	1.393799
C15	C18	1.391601
C16	H39	1.078256
C17	C19	1.385902
C17	H40	1.083721
C18	C20	1.388188
C18	H41	1.083113
C19	C22	1.386636
C19	H42	1.081545
C20	C22	1.384519
C20	H43	1.081530
C21	H44	1.078683

Solvation input


CPCM Dielectric	-0.02950134Eh
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	-1360.84422598	Eh
Nuclear Repulsion	1949.07212355	Eh
Electronic Energy	-3309.91634953	Eh
One Electron Energy	-5730.02494908	Eh
Two Electron Energy	2420.10859955	Eh
Potential Energy	-2717.00390025	Eh
Kinetic Energy	1356.15967427	Eh
Virial Ratio	2.00345428
Dispersion correction	-0.025172342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.29239	28.97513	-0.31726
y	-8.84686	9.25575	0.40889
z	-2.94445	3.03153	0.08708
μ [Debye]			1.33397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84422598	Eh
Final Single Point Energy	-1360.86939832
CPCM Dielectric	-0.02950134	Eh
Nuclear Repulsion	1949.07212355	Eh
Dispersion correction	-0.025172342	Eh

Report data

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