metconazole_cis_CONF50_water

Title:	metconazole_cis_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465564
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_CONF50_water
Cl	-4.869018	2.938428	-1.731758
O	2.255061	-0.731588	1.920600
N	1.021292	-2.734555	0.362199
N	0.758040	-3.157561	1.601363
N	-0.954218	-3.678949	0.363328
C	2.266022	-0.585346	0.514027
C	3.546527	0.161589	0.027219
C	1.088111	0.293147	-0.004509
C	3.134792	1.622159	0.240850
C	1.690643	1.697156	-0.250934
C	2.228492	-2.014410	-0.020555
C	-0.131064	0.336404	0.927651
C	3.805909	-0.075026	-1.464407
C	4.800835	-0.209310	0.807565
C	-1.310702	0.996964	0.270143
C	-0.036583	-3.058235	-0.363205
C	-1.654616	2.316604	0.546179
C	-2.090755	0.294081	-0.646541
C	-2.740318	2.925454	-0.068763
C	-3.181084	0.881042	-1.268267
C	-0.436239	-3.718903	1.579621
C	-3.498362	2.197298	-0.969600
H	0.758204	-0.124903	-0.960602
H	3.801236	2.312314	-0.279523
H	3.190905	1.879883	1.303523
H	1.132578	2.476601	0.269245
H	1.655036	1.947610	-1.311529
H	3.085234	-2.593358	0.326908
H	2.228950	-2.032141	-1.106250
H	0.119476	0.879115	1.842166
H	-0.429655	-0.667737	1.234362
H	4.175550	-1.082841	-1.661476
H	2.922524	0.080500	-2.086192
H	4.572943	0.618207	-1.813322
H	5.038433	-1.271930	0.720917
H	5.655872	0.342990	0.413483
H	4.721772	0.033567	1.866876
H	2.227939	0.132258	2.347537
H	-0.094282	-2.842398	-1.417892
H	-1.071775	2.885225	1.260324
H	-1.850136	-0.737130	-0.877146
H	-2.991008	3.952040	0.161838
H	-3.777893	0.315377	-1.970937
H	-0.889009	-4.147865	2.458452
H	1.405960	-3.009218	2.368988

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	1.734606
O2	C6	1.414197
O2	H38	0.963971
N3	N4	1.335576
N3	C16	1.322906
N3	C11	1.456860
N4	C21	1.319803
N4	H45	1.015408
N5	C21	1.322599
N5	C16	1.324836
C6	C8	1.558237
C6	C11	1.526241
C6	C7	1.560316
C7	C9	1.532458
C7	C13	1.532388
C7	C14	1.523087
C8	C10	1.547582
C8	H23	1.094403
C8	C12	1.535311
C9	H25	1.094917
C9	C10	1.527430
C9	H24	1.091444
C10	H27	1.090347
C10	H26	1.090668
C11	H28	1.090834
C11	H29	1.085840
C12	C15	1.503397
C12	H30	1.092540
C12	H31	1.091571
C13	H33	1.091409
C13	H32	1.091404
C13	H34	1.091171
C14	H37	1.089670
C14	H35	1.092301
C14	H36	1.091524
C15	C17	1.391374
C15	C18	1.393857
C16	H39	1.078091
C17	H40	1.083068
C17	C19	1.388381
C18	H41	1.083731
C18	C20	1.385599
C19	H42	1.081620
C19	C22	1.384323
C20	H43	1.081621
C20	C22	1.386505
C21	H44	1.077661

Solvation input


CPCM Dielectric	-0.12437445Eh
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	-1361.29193550	Eh
Nuclear Repulsion	2014.97689716	Eh
Electronic Energy	-3376.26883266	Eh
One Electron Energy	-5839.25016388	Eh
Two Electron Energy	2462.98133122	Eh
Potential Energy	-2717.72849174	Eh
Kinetic Energy	1356.43655624	Eh
Virial Ratio	2.00357951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.91438	-36.08489	3.82949
y	-5.03297	0.56550	-4.46748
z	5.05493	-3.01770	2.03722
μ [Debye]			15.82738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.2919355	Eh
Dispersion correction	-0.02670149	Eh
Final Single Point Energy	-1361.318637	Eh
CPCM Dielectric	-0.12437445	Eh
Nuclear Repulsion	2014.97689716	Eh

Report data

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