triadimenol_RR_CONF6_gas

Title:	triadimenol_RR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467034
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C14H19ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
triadimenol_RR_CONF6_gas
Cl	-5.712037	0.091936	0.078357
O	2.817299	-0.260303	-1.533705
O	0.005641	-0.648417	-0.970162
N	1.187503	1.055081	0.053728
N	1.216930	1.683281	1.236435
N	1.434959	3.101747	-0.397438
C	3.293837	-1.515325	0.540740
C	2.279657	-1.109514	-0.549724
C	1.000296	-0.414586	-0.049944
C	3.791272	-0.331164	1.367914
C	2.653936	-2.562645	1.456327
C	4.489916	-2.165789	-0.165164
C	1.311959	1.896579	-0.946435
C	-1.314660	-0.438424	-0.640610
C	1.375323	2.932737	0.953669
C	-1.755813	0.071844	0.570770
C	-2.226414	-0.783584	-1.629360
C	-3.119095	0.230818	0.788718
C	-3.580097	-0.621201	-1.408642
C	-4.027223	-0.111761	-0.196172
H	1.913290	-2.042921	-1.000520
H	0.743343	-0.736279	0.962815
H	4.609854	-0.649389	2.014070
H	4.176708	0.473775	0.739712
H	3.021703	0.075831	2.024833
H	3.384457	-2.927464	2.178118
H	2.294824	-3.428244	0.896306
H	1.817148	-2.171289	2.038362
H	5.167076	-2.599907	0.569824
H	5.080597	-1.448830	-0.738258
H	4.184279	-2.977410	-0.830329
H	3.428614	-0.756142	-2.084666
H	1.301372	1.662984	-1.997203
H	1.443207	3.731832	1.673079
H	-1.084782	0.347608	1.373320
H	-1.873585	-1.190880	-2.567611
H	-3.466394	0.621719	1.734828
H	-4.288994	-0.897278	-2.176598
H	1.542221	3.972314	-0.899253

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	C20	1.719144
O2	H32	0.960792
O2	C8	1.406569
O3	C14	1.376916
O3	C9	1.375070
N4	C13	1.312987
N4	N5	1.339514
N4	C9	1.485165
N5	C15	1.290808
N6	H39	1.010550
N6	C13	1.330021
N6	C15	1.362942
C7	C12	1.533626
C7	C11	1.531226
C7	C8	1.543488
C7	C10	1.527709
C8	H21	1.099405
C8	C9	1.539308
C9	H22	1.093248
C10	H24	1.091387
C10	H23	1.090349
C10	H25	1.090607
C11	H26	1.089833
C11	H28	1.091851
C11	H27	1.091717
C12	H30	1.091499
C12	H29	1.089592
C12	H31	1.092972
C13	H33	1.076472
C14	C16	1.386518
C14	C17	1.388545
C15	H34	1.077363
C16	C18	1.389716
C16	H35	1.081857
C17	H36	1.081986
C17	C19	1.381138
C18	H37	1.080992
C18	C20	1.382774
C19	H38	1.080976
C19	C20	1.389077

Total SCF energy

	Value	Units
Total Energy	-1319.67944302	Eh
Nuclear Repulsion	1748.59556003	Eh
Electronic Energy	-3068.27500305	Eh
One Electron Energy	-5257.66715139	Eh
Two Electron Energy	2189.39214834	Eh
Potential Energy	-2634.98931412	Eh
Kinetic Energy	1315.30987110	Eh
Virial Ratio	2.00332209

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.16183	-36.89671	3.26512
y	-10.38931	13.01358	2.62427
z	4.63057	-5.28933	-0.65877
μ [Debye]			10.77847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67944302	Eh
Dispersion correction	-0.02053139	Eh
Final Single Point Energy	-1319.69997441	Eh
Nuclear Repulsion	1748.59556003	Eh

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