triadimenol_RR_CONF3_gas

Title:	triadimenol_RR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465971
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_CONF3_gas
Cl	5.331742	-1.020300	0.698470
O	-2.623674	0.996284	-1.751477
O	0.059985	0.942547	-0.934897
N	-1.244556	-0.696971	0.072738
N	-1.884056	-1.379302	-0.884965
N	-1.114535	-2.828644	0.547329
C	-3.370098	1.682435	0.462792
C	-2.187383	1.544331	-0.516625
C	-0.968483	0.748411	-0.028570
C	-2.859188	2.243367	1.793300
C	-4.343772	2.695529	-0.151991
C	-4.123177	0.374213	0.716122
C	-0.766352	-1.609963	0.913775
C	1.302602	0.484867	-0.534843
C	-1.808675	-2.660780	-0.564410
C	1.990983	1.126060	0.483715
C	1.848504	-0.612936	-1.178306
C	3.236367	0.656978	0.867410
C	3.098914	-1.077134	-0.800806
C	3.785747	-0.444834	0.225599
H	-1.794455	2.556671	-0.672431
H	-0.693248	1.044073	0.987920
H	-2.254763	3.143036	1.655903
H	-3.700065	2.521876	2.427849
H	-2.271345	1.522655	2.366279
H	-5.178737	2.868467	0.526721
H	-4.758659	2.346529	-1.096558
H	-3.865499	3.661585	-0.326674
H	-4.503051	-0.074482	-0.202418
H	-4.993289	0.578289	1.340296
H	-3.533878	-0.367558	1.258412
H	-2.203671	1.455533	-2.485262
H	-0.173705	-1.353450	1.778848
H	-2.265350	-3.443069	-1.150956
H	1.583495	2.009267	0.960910
H	1.316681	-1.089506	-1.992057
H	3.786291	1.156914	1.652414
H	3.537873	-1.926618	-1.304961
H	-2.375990	-0.834140	-1.602329

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	1.716062
O2	H32	0.962160
O2	C8	1.419706
O3	C14	1.383333
O3	C9	1.384509
N4	C13	1.330254
N4	C9	1.474994
N4	N5	1.338556
N5	C15	1.323111
N5	H39	1.026553
N6	C15	1.321352
N6	C13	1.319355
C7	C10	1.531641
C7	C8	1.541799
C7	C11	1.533740
C7	C12	1.530604
C8	H21	1.097042
C8	C9	1.535384
C9	H22	1.093811
C10	H25	1.092378
C10	H23	1.092525
C10	H24	1.089630
C11	H28	1.092027
C11	H27	1.089100
C11	H26	1.089828
C12	H31	1.091593
C12	H30	1.090108
C12	H29	1.090572
C13	H33	1.079528
C14	C16	1.386527
C14	C17	1.384639
C15	H34	1.079150
C16	C18	1.385006
C16	H35	1.083428
C17	C19	1.386186
C17	H36	1.082657
C18	C20	1.388427
C18	H37	1.081010
C19	C20	1.387462
C19	H38	1.080963

Total SCF energy

	Value	Units
Total Energy	-1319.67056487	Eh
Nuclear Repulsion	1768.49803639	Eh
Electronic Energy	-3088.16860126	Eh
One Electron Energy	-5296.04658839	Eh
Two Electron Energy	2207.87798713	Eh
Potential Energy	-2634.97921893	Eh
Kinetic Energy	1315.30865406	Eh
Virial Ratio	2.00331626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-38.98666	36.31767	-2.66898
y	15.95415	-15.94097	0.01318
z	2.74957	-3.32535	-0.57578
μ [Debye]			6.94017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67056487	Eh
Dispersion correction	-0.02197938	Eh
Final Single Point Energy	-1319.69254425	Eh
Nuclear Repulsion	1768.49803639	Eh

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