metconazole_cis_CONF57_water

Title:	metconazole_cis_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207751
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_CONF57_water
Cl	5.005638	3.966599	1.684632
O	-1.509491	-0.629346	-1.824057
N	-1.617988	-3.282994	-0.653591
N	-2.491064	-3.966668	0.091173
N	-2.565455	-4.670373	-2.036970
C	-1.388251	-0.793594	-0.425033
C	-2.712100	-0.389617	0.289915
C	-0.366197	0.252169	0.078709
C	-2.650255	1.141298	0.187735
C	-1.184788	1.515294	0.419033
C	-0.831227	-2.192173	-0.120601
C	0.793319	0.513160	-0.889073
C	-2.701363	-0.810907	1.761202
C	-3.988043	-0.922742	-0.359095
C	1.851929	1.377730	-0.263793
C	-1.676827	-3.711935	-1.914641
C	1.944603	2.735359	-0.555725
C	2.760163	0.840147	0.646572
C	2.906855	3.540047	0.038937
C	3.730826	1.624608	1.249251
C	-3.033363	-4.778169	-0.780870
C	3.793921	2.974650	0.939088
H	0.067896	-0.144221	1.002527
H	-3.328587	1.617969	0.898307
H	-2.966994	1.457553	-0.808855
H	-0.893299	2.365517	-0.199717
H	-1.008752	1.814966	1.452840
H	-0.728256	-2.356761	0.949122
H	0.167971	-2.274699	-0.551539
H	0.420331	0.995367	-1.793540
H	1.247197	-0.432870	-1.197835
H	-2.783061	-1.892146	1.876266
H	-1.805271	-0.487189	2.293691
H	-3.555806	-0.367000	2.275297
H	-4.854820	-0.539734	0.183270
H	-4.114170	-0.591646	-1.392410
H	-4.058397	-2.010335	-0.335042
H	-2.310918	-1.065090	-2.133251
H	-1.043099	-3.328622	-2.698410
H	1.259447	3.181565	-1.266071
H	2.718772	-0.215233	0.889271
H	2.961027	4.592693	-0.203406
H	4.430107	1.185522	1.947733
H	-3.792738	-5.487942	-0.492322

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	1.734375
O2	C6	1.413840
O2	H38	0.963202
N3	C11	1.446707
N3	N4	1.335794
N3	C16	1.333304
N4	C21	1.308847
N5	C21	1.344747
N5	C16	1.312718
C6	C7	1.557859
C6	C8	1.546600
C6	C11	1.535896
C7	C9	1.535567
C7	C13	1.530453
C7	C14	1.527569
C8	C10	1.543177
C8	C12	1.532709
C8	H23	1.094989
C9	C10	1.530021
C9	H25	1.092489
C9	H24	1.091908
C10	H26	1.091190
C10	H27	1.090664
C11	H29	1.091290
C11	H28	1.087198
C12	C15	1.503034
C12	H31	1.093760
C12	H30	1.090736
C13	H34	1.091522
C13	H33	1.091475
C13	H32	1.090409
C14	H36	1.092370
C14	H35	1.091860
C14	H37	1.090132
C15	C18	1.393789
C15	C17	1.391750
C16	H39	1.078348
C17	C19	1.388191
C17	H40	1.083111
C18	C20	1.385925
C18	H41	1.083717
C19	C22	1.384497
C19	H42	1.081540
C20	C22	1.386649
C20	H43	1.081512
C21	H44	1.078744

Solvation input


CPCM Dielectric	-0.02911098Eh
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	-1360.84375028	Eh
Nuclear Repulsion	1948.77150264	Eh
Electronic Energy	-3309.61525293	Eh
One Electron Energy	-5729.42789182	Eh
Two Electron Energy	2419.81263889	Eh
Potential Energy	-2717.00295196	Eh
Kinetic Energy	1356.15920167	Eh
Virial Ratio	2.00345428
Dispersion correction	-0.025153938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.42555	29.12903	-0.29652
y	-8.80854	9.17785	0.36931
z	-1.55625	1.74782	0.19158
μ [Debye]			1.29860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1360.84375028	Eh
Final Single Point Energy	-1360.86890422
CPCM Dielectric	-0.02911098	Eh
Nuclear Repulsion	1948.77150264	Eh
Dispersion correction	-0.025153938	Eh

Report data

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