triadimenol_RR_CONF10_gas

Title:	triadimenol_RR_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466998
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_CONF10_gas
Cl	5.330653	-1.120974	0.555048
O	-2.717374	0.905136	-1.624861
O	0.042971	0.878075	-0.980605
N	-1.257132	-0.747037	0.054190
N	-1.902382	-1.436401	-0.894514
N	-1.083147	-2.879447	0.516004
C	-3.242167	1.787840	0.618857
C	-2.180569	1.528621	-0.471105
C	-0.962981	0.698441	-0.051043
C	-3.918022	0.510917	1.120573
C	-2.593368	2.529033	1.791960
C	-4.308254	2.703517	0.003125
C	-0.748019	-1.657235	0.880873
C	1.289281	0.412291	-0.604284
C	-1.799342	-2.717888	-0.582189
C	1.820105	-0.683007	-1.264366
C	1.998346	1.043664	0.406714
C	3.074511	-1.155366	-0.910077
C	3.247462	0.566671	0.766953
C	3.780370	-0.534482	0.110067
H	-1.749188	2.502782	-0.735883
H	-0.652523	0.974984	0.960858
H	-3.246000	-0.131341	1.692626
H	-4.735567	0.768203	1.794176
H	-4.354634	-0.072879	0.309165
H	-3.358667	2.856297	2.495061
H	-2.056305	3.422684	1.466920
H	-1.901627	1.907308	2.364070
H	-5.029801	3.002028	0.763153
H	-4.876430	2.211075	-0.787199
H	-3.875244	3.621613	-0.401458
H	-3.061990	1.558383	-2.239037
H	-0.142838	-1.394431	1.735257
H	-2.254171	-3.504075	-1.164997
H	1.274097	-1.150173	-2.074088
H	1.603986	1.926962	0.894835
H	3.501564	-2.002808	-1.427804
H	3.812793	1.060039	1.545144
H	-2.413705	-0.902982	-1.603955

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	1.716205
O2	H32	0.960575
O2	C8	1.417055
O3	C14	1.382701
O3	C9	1.381410
N4	C13	1.330812
N4	C9	1.478853
N4	N5	1.338510
N5	C15	1.323017
N5	H39	1.024350
N6	C15	1.321009
N6	C13	1.318803
C7	C12	1.534318
C7	C11	1.531822
C7	C8	1.543438
C7	C10	1.529389
C8	H21	1.097810
C8	C9	1.532374
C9	H22	1.093985
C10	H23	1.091491
C10	H24	1.090099
C10	H25	1.090794
C11	H27	1.092108
C11	H26	1.089557
C11	H28	1.091951
C12	H29	1.089670
C12	H31	1.092742
C12	H30	1.090841
C13	H33	1.079482
C14	C17	1.386911
C14	C16	1.384615
C15	H34	1.079178
C16	C18	1.386426
C16	H35	1.082598
C17	C19	1.384769
C17	H36	1.083512
C18	C20	1.387237
C18	H37	1.081006
C19	C20	1.388535
C19	H38	1.081015

Total SCF energy

	Value	Units
Total Energy	-1319.66998825	Eh
Nuclear Repulsion	1767.11468303	Eh
Electronic Energy	-3086.78467128	Eh
One Electron Energy	-5293.43771667	Eh
Two Electron Energy	2206.65304539	Eh
Potential Energy	-2634.98294107	Eh
Kinetic Energy	1315.31295282	Eh
Virial Ratio	2.00331255

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-38.57429	35.44581	-3.12848
y	17.39949	-17.25357	0.14592
z	4.40630	-4.91734	-0.51104
μ [Debye]			8.06590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.66998825	Eh
Dispersion correction	-0.02183962	Eh
Final Single Point Energy	-1319.69182787	Eh
Nuclear Repulsion	1767.11468303	Eh

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