triadimenol_RR_CONF13_water

Title:	triadimenol_RR_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467047
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_CONF13_water
Cl	5.483603	-0.436031	0.564890
O	-2.875726	0.292114	-1.618977
O	-0.036964	0.777839	-0.997116
N	-1.174345	-0.984694	-0.014028
N	-1.189995	-1.613895	1.174975
N	-1.231355	-3.044835	-0.463586
C	-3.383541	1.536717	0.450745
C	-2.350377	1.144164	-0.628372
C	-1.070426	0.478201	-0.101041
C	-2.776210	2.603405	1.363868
C	-4.585822	2.157405	-0.267326
C	-3.862703	0.352461	1.286597
C	-1.189139	-1.841355	-1.013635
C	1.244241	0.480895	-0.586391
C	-1.234172	-2.872336	0.881921
C	1.801176	1.090856	0.528963
C	1.984381	-0.411408	-1.345799
C	3.108426	0.804072	0.886915
C	3.296658	-0.692858	-0.995905
C	3.846791	-0.085026	0.120551
H	-2.006676	2.086301	-1.075756
H	-0.845329	0.803986	0.915547
H	-1.934199	2.232065	1.950872
H	-2.429451	3.467506	0.792730
H	-3.524936	2.958452	2.073654
H	-4.284412	2.972877	-0.929490
H	-5.282332	2.570850	0.463430
H	-5.141541	1.427902	-0.858689
H	-4.677459	0.669679	1.940284
H	-3.078724	-0.045877	1.930970
H	-4.244973	-0.461377	0.668025
H	-3.415516	0.813997	-2.222007
H	-1.152786	-1.630980	-2.068799
H	-1.262517	-3.681720	1.591659
H	1.232189	1.798854	1.118490
H	1.546176	-0.879574	-2.217845
H	3.544562	1.281224	1.753676
H	3.876055	-1.384829	-1.591463
H	-1.245363	-3.925775	-0.966664

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	1.731992
O2	C8	1.408289
O2	H32	0.963006
O3	C14	1.377809
O3	C9	1.400277
N4	N5	1.345313
N4	C13	1.316549
N4	C9	1.469160
N5	C15	1.292867
N6	C15	1.356522
N6	C13	1.323896
N6	H39	1.014563
C7	C11	1.531783
C7	C10	1.529859
C7	C8	1.544674
C7	C12	1.526665
C8	H21	1.098137
C8	C9	1.536183
C9	H22	1.090988
C10	H24	1.092296
C10	H25	1.091075
C10	H23	1.091535
C11	H28	1.091196
C11	H27	1.090902
C11	H26	1.092842
C12	H31	1.091373
C12	H30	1.090189
C12	H29	1.091678
C13	H33	1.076546
C14	C17	1.385898
C14	C16	1.387892
C15	H34	1.076863
C16	C18	1.385380
C16	H35	1.082843
C17	C19	1.386979
C17	H36	1.082436
C18	H37	1.081279
C18	C20	1.386720
C19	H38	1.081302
C19	C20	1.385128

Solvation input


CPCM Dielectric	-0.11556018Eh
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	-1319.77119159	Eh
Nuclear Repulsion	1755.30410677	Eh
Electronic Energy	-3075.07529837	Eh
One Electron Energy	-5270.71514077	Eh
Two Electron Energy	2195.63984240	Eh
Potential Energy	-2635.02508897	Eh
Kinetic Energy	1315.25389738	Eh
Virial Ratio	2.00343454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.66910	36.30408	-3.36502
y	11.47308	-14.71439	-3.24131
z	2.37295	-3.65678	-1.28384
μ [Debye]			12.31596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77119159	Eh
Dispersion correction	-0.02095854	Eh
Final Single Point Energy	-1319.79215013	Eh
CPCM Dielectric	-0.11556018	Eh
Nuclear Repulsion	1755.30410677	Eh

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