triadimenol_RR_CONF8_gas

Title:	triadimenol_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466006
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_CONF8_gas
Cl	-5.696108	-0.000333	0.239643
O	2.568243	-0.626683	-1.761112
O	0.012292	-0.738142	-0.857609
N	1.196313	0.955268	0.194792
N	1.178992	1.543640	1.398421
N	1.516413	3.008982	-0.172691
C	3.544693	-1.150363	0.390556
C	2.284923	-1.179281	-0.500821
C	1.017250	-0.509778	0.053590
C	4.521172	-2.175046	-0.200458
C	4.242929	0.212737	0.420059
C	3.187002	-1.580883	1.814700
C	1.396681	1.824665	-0.768360
C	-1.306359	-0.534726	-0.516276
C	1.378969	2.798473	1.165615
C	-2.221040	-0.792441	-1.528004
C	-1.741536	-0.109268	0.728972
C	-3.572902	-0.629173	-1.295977
C	-3.102426	0.051520	0.958097
C	-4.014429	-0.204660	-0.049530
H	1.994399	-2.235991	-0.585299
H	0.788163	-0.864538	1.061292
H	4.092292	-3.179055	-0.211235
H	4.814828	-1.920345	-1.218161
H	5.429230	-2.219321	0.400879
H	4.450159	0.593042	-0.579966
H	5.204647	0.110514	0.923910
H	3.694195	0.966956	0.985284
H	2.640341	-2.526689	1.832571
H	2.596019	-0.835386	2.350719
H	4.095742	-1.731475	2.397086
H	2.131028	-1.138948	-2.445868
H	1.456503	1.621436	-1.823553
H	1.424871	3.573324	1.912997
H	-1.875326	-1.133017	-2.495050
H	-1.067102	0.096880	1.549089
H	-4.284102	-0.836984	-2.082904
H	-3.444632	0.375400	1.930940
H	1.675360	3.892269	-0.637553

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	1.718550
O2	H32	0.960449
O2	C8	1.404980
O3	C14	1.377217
O3	C9	1.375636
N4	C13	1.312882
N4	N5	1.339852
N4	C9	1.482687
N5	C15	1.291819
N6	H39	1.010721
N6	C15	1.361715
N6	C13	1.331076
C7	C11	1.531811
C7	C10	1.533879
C7	C12	1.530188
C7	C8	1.543506
C8	H21	1.099171
C8	C9	1.537075
C9	H22	1.092611
C10	H25	1.090016
C10	H23	1.091828
C10	H24	1.089415
C11	H27	1.090512
C11	H28	1.090612
C11	H26	1.089783
C12	H31	1.089798
C12	H29	1.092569
C12	H30	1.091945
C13	H33	1.076249
C14	C17	1.386014
C14	C16	1.388039
C15	H34	1.077535
C16	H35	1.081983
C16	C18	1.381312
C17	C19	1.389379
C17	H36	1.081642
C18	H37	1.080854
C18	C20	1.388808
C19	H38	1.080938
C19	C20	1.383000

Total SCF energy

	Value	Units
Total Energy	-1319.67945249	Eh
Nuclear Repulsion	1753.36660319	Eh
Electronic Energy	-3073.04605568	Eh
One Electron Energy	-5266.97090383	Eh
Two Electron Energy	2193.92484815	Eh
Potential Energy	-2634.99075468	Eh
Kinetic Energy	1315.31130219	Eh
Virial Ratio	2.00332100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.45222	-38.64256	2.80966
y	-6.92812	9.58460	2.65648
z	2.82989	-3.34117	-0.51129
μ [Debye]			9.91383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67945249	Eh
Dispersion correction	-0.02111842	Eh
Final Single Point Energy	-1319.70057091	Eh
Nuclear Repulsion	1753.36660319	Eh

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