triadimenol_RR_CONF5_water

Title:	triadimenol_RR_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467053
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_CONF5_water
Cl	5.435127	0.615451	0.529307
O	-3.565768	-0.542679	-0.226300
O	-0.276069	0.461892	-0.770727
N	-1.239097	-1.571700	-0.208082
N	-1.424139	-2.432894	0.804348
N	-1.310255	-3.477495	-1.101551
C	-2.965673	1.751494	0.424937
C	-2.610436	0.480698	-0.382209
C	-1.249866	-0.123138	0.024920
C	-3.282183	1.415545	1.882476
C	-1.821499	2.765931	0.374586
C	-4.198581	2.392269	-0.219416
C	-1.179708	-2.186083	-1.367064
C	1.036934	0.446487	-0.392800
C	-1.462215	-3.596822	0.240346
C	1.889614	1.192041	-1.199983
C	1.539478	-0.247179	0.698861
C	3.242281	1.245411	-0.919903
C	2.898604	-0.190198	0.980422
C	3.740637	0.551958	0.173645
H	-2.521977	0.760969	-1.441727
H	-1.057853	-0.003137	1.094308
H	-4.152502	0.766034	1.977449
H	-2.447163	0.932746	2.394753
H	-3.502348	2.332574	2.431705
H	-1.526363	3.000812	-0.649697
H	-0.935247	2.432906	0.917942
H	-2.143844	3.698118	0.841645
H	-4.009735	2.659010	-1.261511
H	-4.467107	3.306992	0.311689
H	-5.074710	1.740966	-0.191242
H	-4.371475	-0.278423	-0.682572
H	-1.049446	-1.743621	-2.341873
H	-1.585929	-4.536995	0.750239
H	1.493394	1.732323	-2.050067
H	0.915178	-0.843175	1.349741
H	3.898060	1.828376	-1.551953
H	3.284133	-0.733451	1.832124
H	-1.288329	-4.229207	-1.782228

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	1.732577
O2	C8	1.408640
O2	H32	0.962901
O3	C14	1.366398
O3	C9	1.386937
N4	C9	1.467221
N4	C13	1.313100
N4	N5	1.341980
N5	C15	1.293938
N6	C13	1.324872
N6	H39	1.014334
N6	C15	1.355735
C7	C10	1.528875
C7	C11	1.529952
C7	C12	1.531615
C7	C8	1.546803
C8	H21	1.099525
C8	C9	1.543218
C9	H22	1.093096
C10	H25	1.091360
C10	H24	1.092145
C10	H23	1.090110
C11	H28	1.091340
C11	H26	1.091526
C11	H27	1.091597
C12	H30	1.091282
C12	H29	1.092143
C12	H31	1.092058
C13	H33	1.078422
C14	C16	1.390848
C14	C17	1.387605
C15	H34	1.076671
C16	C18	1.382390
C16	H35	1.082376
C17	C19	1.389153
C17	H36	1.081021
C18	H37	1.081379
C18	C20	1.387474
C19	H38	1.081274
C19	C20	1.382282

Solvation input


CPCM Dielectric	-0.11993790Eh
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	-1319.77219821	Eh
Nuclear Repulsion	1745.73635434	Eh
Electronic Energy	-3065.50855255	Eh
One Electron Energy	-5251.73195951	Eh
Two Electron Energy	2186.22340696	Eh
Potential Energy	-2635.02347461	Eh
Kinetic Energy	1315.25127640	Eh
Virial Ratio	2.00343731

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-35.56433	32.03206	-3.53227
y	11.19052	-15.47655	-4.28603
z	1.01506	-3.66807	-2.65302
μ [Debye]			15.64507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.77219821	Eh
Dispersion correction	-0.02060522	Eh
Final Single Point Energy	-1319.79280343	Eh
CPCM Dielectric	-0.1199379	Eh
Nuclear Repulsion	1745.73635434	Eh

Report data

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