metconazole_cis_CONF3_water

Title:	metconazole_cis_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465578
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_CONF3_water
Cl	-5.065244	0.669766	0.159901
O	1.526479	0.348055	1.461903
N	0.236455	-1.750037	0.129552
N	-0.359313	-2.201114	-0.991478
N	-1.825170	-1.859025	0.577920
C	2.143951	-0.141929	0.291261
C	3.709580	-0.088724	0.410625
C	1.792816	0.713979	-0.978034
C	4.021141	1.277662	-0.203526
C	3.132906	1.330823	-1.436336
C	1.682951	-1.592219	0.191291
C	0.776321	1.845249	-0.749236
C	4.396084	-1.182031	-0.418355
C	4.203602	-0.209247	1.847459
C	-0.656760	1.474792	-0.478457
C	-0.642990	-1.529022	1.080513
C	-1.271162	1.760430	0.739170
C	-1.440990	0.919048	-1.487968
C	-2.621239	1.516066	0.946780
C	-2.792812	0.669049	-1.302772
C	-1.619734	-2.251042	-0.700822
C	-3.373419	0.974084	-0.082370
H	1.397308	0.062738	-1.762575
H	5.083484	1.398454	-0.424771
H	3.746160	2.077053	0.493739
H	3.003197	2.345197	-1.816776
H	3.570422	0.748243	-2.248346
H	2.037523	-2.166755	1.048161
H	2.061822	-2.062664	-0.709881
H	0.782127	2.438763	-1.667242
H	1.132034	2.525326	0.029555
H	4.041178	-1.238987	-1.448362
H	5.468442	-0.983159	-0.457146
H	4.272034	-2.170686	0.027039
H	5.295230	-0.210189	1.861033
H	3.878872	0.619390	2.476969
H	3.875143	-1.139753	2.315746
H	1.795970	1.260288	1.618216
H	-0.452790	-1.199054	2.086990
H	-0.693543	2.202208	1.541507
H	-0.997342	0.693340	-2.450464
H	-3.075912	1.751973	1.899495
H	-3.381834	0.242061	-2.103422
H	-2.404663	-2.568903	-1.365665
H	-2.715815	-1.779022	1.055270

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	1.735966
O2	H38	0.963965
O2	C6	1.411297
N3	C16	1.314001
N3	N4	1.347263
N3	C11	1.456389
N4	C21	1.294463
N5	C16	1.326292
N5	H45	1.013663
N5	C21	1.353168
C6	C7	1.571074
C6	C11	1.525076
C6	C8	1.570664
C7	C9	1.530118
C7	C14	1.524164
C7	C13	1.534215
C8	H23	1.093639
C8	C10	1.544791
C8	C12	1.537980
C9	H25	1.095819
C9	C10	1.520397
C9	H24	1.091839
C10	H27	1.090954
C10	H26	1.091107
C11	H28	1.090889
C11	H29	1.084884
C12	H31	1.093413
C12	C15	1.504753
C12	H30	1.093173
C13	H34	1.091422
C13	H33	1.091332
C13	H32	1.090925
C14	H37	1.092254
C14	H35	1.091713
C14	H36	1.090125
C15	C18	1.393908
C15	C17	1.393447
C16	H39	1.076128
C17	H40	1.082846
C17	C19	1.387632
C18	H41	1.083589
C18	C20	1.387162
C19	H42	1.081686
C19	C22	1.385160
C20	H43	1.081807
C20	C22	1.385472
C21	H44	1.076645

Solvation input


CPCM Dielectric	-0.10902208Eh
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	-1361.29569599	Eh
Nuclear Repulsion	2111.95940421	Eh
Electronic Energy	-3473.25510020	Eh
One Electron Energy	-6033.21473391	Eh
Two Electron Energy	2559.95963371	Eh
Potential Energy	-2717.74625787	Eh
Kinetic Energy	1356.45056188	Eh
Virial Ratio	2.00357192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.64054	-42.53918	0.10136
y	0.68899	-2.87457	-2.18558
z	-0.01123	1.14066	1.12942
μ [Debye]			6.25851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.29569599	Eh
Dispersion correction	-0.03037511	Eh
Final Single Point Energy	-1361.3260711	Eh
CPCM Dielectric	-0.10902208	Eh
Nuclear Repulsion	2111.95940421	Eh

Report data

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