triadimenol_RR_CONF20_water

Title:	triadimenol_RR_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467019
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_CONF20_water
Cl	-5.451353	1.077870	0.409097
O	2.562687	-1.297752	-1.621095
O	-0.099029	-1.020141	-0.744786
N	1.262646	0.719975	-0.015509
N	1.813250	1.303709	-1.086089
N	1.321525	2.877662	0.338324
C	3.368346	-1.589543	0.642810
C	2.151983	-1.603760	-0.305840
C	0.971739	-0.711128	0.097993
C	2.906458	-1.910547	2.065851
C	4.313225	-2.704654	0.180122
C	4.141743	-0.268794	0.649068
C	0.961831	1.702088	0.823196
C	-1.337100	-0.509656	-0.420968
C	1.851878	2.597880	-0.844082
C	-1.894427	-0.669389	0.840414
C	-2.040201	0.136025	-1.426298
C	-3.163068	-0.173065	1.095938
C	-3.315188	0.619508	-1.177006
C	-3.864302	0.467157	0.086301
H	1.739271	-2.619674	-0.258415
H	0.729575	-0.854670	1.151786
H	3.773615	-2.084941	2.704155
H	2.341347	-1.093658	2.518712
H	2.288144	-2.810487	2.099603
H	4.739651	-2.506103	-0.803042
H	3.802850	-3.669282	0.137219
H	5.143240	-2.801811	0.881274
H	3.582006	0.554063	1.096079
H	4.466834	0.032390	-0.347482
H	5.042692	-0.388708	1.253307
H	1.956510	-1.709024	-2.247795
H	0.487781	1.521368	1.775424
H	2.268024	3.306156	-1.542377
H	-1.365801	-1.186498	1.630858
H	-1.599450	0.253642	-2.407568
H	-3.598707	-0.296780	2.077860
H	-3.866501	1.116671	-1.963337
H	2.200843	0.743699	-1.845393

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	1.730866
O2	C8	1.411458
O2	H32	0.964027
O3	C9	1.397251
O3	C14	1.377778
N4	N5	1.337928
N4	C13	1.326070
N4	C9	1.464775
N5	C15	1.317170
N5	H39	1.019991
N6	C13	1.321535
N6	C15	1.325759
C7	C12	1.530542
C7	C11	1.533085
C7	C10	1.530173
C7	C8	1.542620
C8	C9	1.533900
C8	H21	1.097571
C9	H22	1.090746
C10	H23	1.090783
C10	H25	1.092403
C10	H24	1.091669
C11	H28	1.090861
C11	H27	1.092168
C11	H26	1.089896
C12	H30	1.090646
C12	H31	1.091418
C12	H29	1.090971
C13	H33	1.078945
C14	C17	1.386342
C14	C16	1.388241
C15	H34	1.078169
C16	H35	1.082427
C16	C18	1.386030
C17	H36	1.082121
C17	C19	1.386180
C18	H37	1.081322
C18	C20	1.385994
C19	C20	1.385887
C19	H38	1.081403

Solvation input


CPCM Dielectric	-0.11825769Eh
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	-1319.76441262	Eh
Nuclear Repulsion	1760.70335635	Eh
Electronic Energy	-3080.46776897	Eh
One Electron Energy	-5279.15356627	Eh
Two Electron Energy	2198.68579729	Eh
Potential Energy	-2635.00509118	Eh
Kinetic Energy	1315.24067856	Eh
Virial Ratio	2.00343947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	39.24111	-35.98466	3.25645
y	-15.03534	15.14073	0.10539
z	4.97752	-5.71929	-0.74177
μ [Debye]			8.49349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.76441262	Eh
Dispersion correction	-0.02166538	Eh
Final Single Point Energy	-1319.786078	Eh
CPCM Dielectric	-0.11825769	Eh
Nuclear Repulsion	1760.70335635	Eh

Report data

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