triadimenol_RR_CONF15_water

Title:	triadimenol_RR_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467048
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_CONF15_water
Cl	5.541471	0.232809	0.474819
O	-3.025635	-0.203955	-1.450096
O	-0.092139	0.405610	-1.130403
N	-1.179080	-1.184452	0.152916
N	-1.246490	-1.626360	1.421174
N	-1.306421	-3.284783	0.014204
C	-3.318946	1.490846	0.321289
C	-2.396700	0.825136	-0.723149
C	-1.085033	0.248407	-0.158150
C	-4.535104	2.047333	-0.424976
C	-3.798207	0.528162	1.404663
C	-2.578640	2.666943	0.961369
C	-1.206907	-2.179272	-0.707715
C	1.214888	0.350750	-0.703280
C	-1.335023	-2.911907	1.317517
C	1.710267	1.288134	0.192331
C	2.041315	-0.627798	-1.230187
C	3.044617	1.247971	0.560544
C	3.380744	-0.663595	-0.872597
C	3.869933	0.272560	0.023508
H	-2.075949	1.628423	-1.398855
H	-0.817067	0.723199	0.786585
H	-5.163705	2.617013	0.260273
H	-4.237738	2.719230	-1.233659
H	-5.159495	1.260357	-0.850537
H	-2.985800	0.183571	2.044717
H	-4.298781	-0.346198	0.986339
H	-4.518762	1.032549	2.051067
H	-3.258087	3.231866	1.601943
H	-2.189686	3.354182	0.205902
H	-1.742470	2.352412	1.589245
H	-3.583163	0.191376	-2.127978
H	-1.142985	-2.131584	-1.781245
H	-1.410160	-3.602678	2.139734
H	1.068722	2.061977	0.594992
H	1.649244	-1.355108	-1.929246
H	3.433376	1.982025	1.252291
H	4.028069	-1.422199	-1.289763
H	-1.342271	-4.229698	-0.353474

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	1.731849
O2	C8	1.408204
O2	H32	0.962626
O3	C14	1.376141
O3	C9	1.398509
N4	C13	1.315723
N4	N5	1.344732
N4	C9	1.469249
N5	C15	1.292754
N6	C15	1.355905
N6	C13	1.324094
N6	H39	1.014562
C7	C12	1.530019
C7	C10	1.531545
C7	C8	1.544201
C7	C11	1.526483
C8	H21	1.097602
C8	C9	1.540231
C9	H22	1.090760
C10	H25	1.091008
C10	H23	1.090523
C10	H24	1.092630
C11	H27	1.090905
C11	H26	1.090146
C11	H28	1.091533
C12	H31	1.091942
C12	H29	1.091385
C12	H30	1.092846
C13	H33	1.076488
C14	C16	1.387879
C14	C17	1.384980
C15	H34	1.076499
C16	C18	1.384805
C16	H35	1.082843
C17	C19	1.386803
C17	H36	1.082304
C18	H37	1.080964
C18	C20	1.385995
C19	H38	1.080989
C19	C20	1.385170

Solvation input


CPCM Dielectric	-0.11581743Eh
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	-1319.77085375	Eh
Nuclear Repulsion	1748.82581737	Eh
Electronic Energy	-3068.59667112	Eh
One Electron Energy	-5257.85000942	Eh
Two Electron Energy	2189.25333830	Eh
Potential Energy	-2635.04005000	Eh
Kinetic Energy	1315.26919625	Eh
Virial Ratio	2.00342261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.18273	35.75309	-3.42964
y	9.74810	-13.55108	-3.80298
z	1.72975	-2.52956	-0.79981
μ [Debye]			13.17445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77085375	Eh
Dispersion correction	-0.0208165	Eh
Final Single Point Energy	-1319.79167025	Eh
CPCM Dielectric	-0.11581743	Eh
Nuclear Repulsion	1748.82581737	Eh

Report data

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