metconazole_cis_CONF44_water

Title:	metconazole_cis_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436274
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_CONF44_water
Cl	5.007762	2.606310	1.751427
O	-2.319880	-0.410293	-1.860329
N	-1.133309	-2.709805	-0.571102
N	-0.039768	-2.888067	0.176152
N	0.314595	-3.625399	-1.911881
C	-2.313468	-0.522692	-0.451529
C	-3.540789	0.214886	0.166555
C	-1.088889	0.273163	0.071717
C	-3.100270	1.676108	0.041894
C	-1.629466	1.672629	0.452164
C	-2.290304	-2.006423	-0.064471
C	0.091561	0.353655	-0.906592
C	-3.726557	-0.140277	1.645644
C	-4.850950	-0.059603	-0.564331
C	1.318882	0.923801	-0.250858
C	-0.903507	-3.144874	-1.808755
C	1.730238	2.231332	-0.490167
C	2.076003	0.149215	0.627178
C	2.859103	2.759658	0.121898
C	3.207240	0.655734	1.246635
C	0.795550	-3.435889	-0.669668
C	3.589543	1.963226	0.986801
H	-0.733017	-0.229084	0.975643
H	-3.712643	2.342193	0.653016
H	-3.204650	2.008045	-0.993712
H	-1.074930	2.473929	-0.038366
H	-1.524942	1.842907	1.524522
H	-3.181547	-2.510828	-0.444729
H	-2.283886	-2.135711	1.014171
H	-0.178893	0.974659	-1.762192
H	0.338880	-0.631372	-1.305928
H	-4.119224	-1.149397	1.781434
H	-2.805815	-0.064842	2.226598
H	-4.448540	0.542076	2.097797
H	-5.111633	-1.120920	-0.565973
H	-5.669672	0.465007	-0.068785
H	-4.840727	0.290094	-1.598021
H	-3.121520	-0.820523	-2.204218
H	-1.644538	-3.119361	-2.590973
H	1.167863	2.855859	-1.173484
H	1.781682	-0.874266	0.828412
H	3.161796	3.777996	-0.080821
H	3.784358	0.035435	1.918782
H	1.792650	-3.720735	-0.372256

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	1.734807
O2	C6	1.413291
O2	H38	0.963937
N3	C11	1.445704
N3	N4	1.336412
N3	C16	1.331870
N4	C21	1.308922
N5	C16	1.313511
N5	C21	1.345483
C6	C8	1.551375
C6	C11	1.533561
C6	C7	1.559604
C7	C9	1.531263
C7	C14	1.525143
C7	C13	1.532434
C8	C12	1.535262
C8	H23	1.093608
C8	C10	1.547730
C9	H25	1.092500
C9	C10	1.526957
C9	H24	1.091852
C10	H27	1.090812
C10	H26	1.090968
C11	H28	1.092399
C11	H29	1.086382
C12	C15	1.503785
C12	H30	1.091257
C12	H31	1.091290
C13	H33	1.091313
C13	H32	1.091306
C13	H34	1.091470
C14	H37	1.091287
C14	H36	1.091369
C14	H35	1.092864
C15	C17	1.391445
C15	C18	1.394332
C16	H39	1.077795
C17	H40	1.083154
C17	C19	1.388556
C18	H41	1.083805
C18	C20	1.385635
C19	C22	1.384162
C19	H42	1.081541
C20	C22	1.386797
C20	H43	1.081489
C21	H44	1.078795

Solvation input


CPCM Dielectric	-0.03287336Eh
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	-1360.84480513	Eh
Nuclear Repulsion	1996.94417997	Eh
Electronic Energy	-3357.78898510	Eh
One Electron Energy	-5826.55739472	Eh
Two Electron Energy	2468.76840962	Eh
Potential Energy	-2717.00054685	Eh
Kinetic Energy	1356.15574172	Eh
Virial Ratio	2.00345761
Dispersion correction	-0.026045669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.13157	36.79152	-3.34005
y	-2.44177	2.48450	0.04273
z	-2.66106	2.73983	0.07877
μ [Debye]			8.49278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84480513	Eh
Final Single Point Energy	-1360.8708508
CPCM Dielectric	-0.03287336	Eh
Nuclear Repulsion	1996.94417997	Eh
Dispersion correction	-0.026045669	Eh

Report data

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