triadimenol_RR_CONF9_water

Title:	triadimenol_RR_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467024
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_CONF9_water
Cl	-5.568017	0.915325	0.081378
O	2.575443	-1.069344	-1.631644
O	-0.058796	-0.898806	-0.770986
N	1.265821	0.731669	0.227008
N	1.789136	1.451098	-0.773025
N	1.410954	2.811941	0.886887
C	3.395549	-1.593973	0.580337
C	2.173044	-1.524919	-0.358036
C	0.978311	-0.701210	0.141257
C	4.333523	-2.666665	0.014173
C	4.176409	-0.281759	0.690710
C	2.946955	-2.035645	1.974441
C	1.035625	1.587966	1.213491
C	-1.323337	-0.452285	-0.490482
C	1.880165	2.694213	-0.347471
C	-1.814084	-0.242846	0.790900
C	-2.140232	-0.239928	-1.594308
C	-3.125059	0.180834	0.963369
C	-3.449613	0.171752	-1.421927
C	-3.933722	0.384989	-0.139796
H	1.776149	-2.546341	-0.420650
H	0.713093	-1.000100	1.155912
H	3.824532	-3.627598	-0.089831
H	4.736742	-2.392315	-0.960699
H	5.179139	-2.811647	0.688043
H	3.633644	0.498969	1.225112
H	4.482908	0.109713	-0.279633
H	5.088887	-0.462035	1.261977
H	2.325631	-2.933046	1.934268
H	2.389222	-1.259769	2.502938
H	3.819790	-2.268188	2.585723
H	1.979746	-1.424877	-2.301497
H	0.607129	1.279704	2.154026
H	2.286527	3.484384	-0.957741
H	-1.216451	-0.413727	1.675838
H	-1.753097	-0.402013	-2.591830
H	-3.501630	0.342944	1.963963
H	-4.079584	0.331976	-2.285898
H	2.132954	0.997805	-1.619272

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	1.732367
O2	H32	0.964345
O2	C8	1.411223
O3	C14	1.370083
O3	C9	1.395286
N4	N5	1.338470
N4	C13	1.326418
N4	C9	1.463953
N5	C15	1.317087
N5	H39	1.019715
N6	C13	1.321233
N6	C15	1.325767
C7	C12	1.529652
C7	C10	1.533299
C7	C8	1.542670
C7	C11	1.530957
C8	H21	1.097611
C8	C9	1.534659
C9	H22	1.090505
C10	H24	1.090059
C10	H23	1.092374
C10	H25	1.090957
C11	H27	1.090302
C11	H28	1.091541
C11	H26	1.090741
C12	H31	1.090680
C12	H29	1.092239
C12	H30	1.091952
C13	H33	1.078536
C14	C17	1.389548
C14	C16	1.388034
C15	H34	1.077928
C16	H35	1.081425
C16	C18	1.388490
C17	C19	1.383356
C17	H36	1.082218
C18	H37	1.081330
C18	C20	1.382964
C19	C20	1.386972
C19	H38	1.081194

Solvation input


CPCM Dielectric	-0.12043052Eh
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	-1319.76462646	Eh
Nuclear Repulsion	1757.72376359	Eh
Electronic Energy	-3077.48839005	Eh
One Electron Energy	-5273.11818244	Eh
Two Electron Energy	2195.62979239	Eh
Potential Energy	-2635.00285195	Eh
Kinetic Energy	1315.23822549	Eh
Virial Ratio	2.00344151

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.73344	-36.36449	3.36895
y	-14.80927	15.02357	0.21430
z	5.19770	-5.60451	-0.40680
μ [Debye]			8.64259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76462646	Eh
Dispersion correction	-0.02149982	Eh
Final Single Point Energy	-1319.78612628	Eh
CPCM Dielectric	-0.12043052	Eh
Nuclear Repulsion	1757.72376359	Eh

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