triadimenol_RR_CONF13_gas

Title:	triadimenol_RR_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467028
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_CONF13_gas
Cl	-5.498889	0.408596	0.333625
O	2.835274	-0.259075	-1.565281
O	0.072014	-0.835797	-0.998714
N	1.089943	0.965820	0.044371
N	0.865399	1.570193	1.218840
N	1.114282	3.036238	-0.367873
C	3.429315	-1.338630	0.572248
C	2.379863	-1.101337	-0.535174
C	1.043554	-0.511695	-0.069285
C	4.675583	-1.929879	-0.097931
C	3.819869	-0.055819	1.306387
C	2.891803	-2.367252	1.571357
C	1.231601	1.836240	-0.929471
C	-1.234302	-0.551464	-0.651246
C	0.890378	2.834593	0.961475
C	-1.960112	0.286004	-1.481860
C	-1.823347	-1.110793	0.472372
C	-3.281959	0.578157	-1.183627
C	-3.140467	-0.811364	0.776659
C	-3.865492	0.037022	-0.048352
H	2.107414	-2.090381	-0.931679
H	0.799217	-0.840564	0.943233
H	5.396750	-2.237057	0.659070
H	4.441979	-2.817790	-0.691153
H	5.192012	-1.210871	-0.736509
H	4.122840	0.732866	0.615715
H	4.670098	-0.247557	1.961635
H	3.020279	0.323465	1.944451
H	2.042546	-1.999134	2.150497
H	3.664844	-2.625644	2.294824
H	2.588305	-3.294707	1.081302
H	3.479068	-0.727802	-2.102900
H	1.402863	1.621181	-1.970015
H	0.749611	3.622402	1.682645
H	-1.509971	0.681889	-2.383475
H	-1.280204	-1.800096	1.106908
H	-3.857056	1.219887	-1.836346
H	-3.606456	-1.249472	1.648039
H	1.177756	3.922386	-0.849150

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	1.718127
O2	C8	1.406387
O2	H32	0.960838
O3	C9	1.383029
O3	C14	1.381318
N4	N5	1.339800
N4	C9	1.482606
N4	C13	1.313798
N5	C15	1.290569
N6	H39	1.010403
N6	C15	1.363070
N6	C13	1.330094
C7	C10	1.533590
C7	C12	1.531405
C7	C8	1.544034
C7	C11	1.528757
C8	H21	1.099842
C8	C9	1.533118
C9	H22	1.092267
C10	H25	1.091537
C10	H23	1.089720
C10	H24	1.093101
C11	H26	1.091258
C11	H28	1.091021
C11	H27	1.090414
C12	H30	1.089846
C12	H29	1.091857
C12	H31	1.091988
C13	H33	1.076249
C14	C16	1.384945
C14	C17	1.386485
C15	H34	1.077286
C16	H35	1.082710
C16	C18	1.386209
C17	H36	1.082949
C17	C19	1.384577
C18	H37	1.081016
C18	C20	1.386430
C19	H38	1.080920
C19	C20	1.387827

Total SCF energy

	Value	Units
Total Energy	-1319.67860929	Eh
Nuclear Repulsion	1761.26761352	Eh
Electronic Energy	-3080.94622281	Eh
One Electron Energy	-5282.93546271	Eh
Two Electron Energy	2201.98923990	Eh
Potential Energy	-2634.99640331	Eh
Kinetic Energy	1315.31779402	Eh
Virial Ratio	2.00331541

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.45085	-37.62004	2.83081
y	-9.85171	12.34885	2.49714
z	4.04877	-4.61130	-0.56253
μ [Debye]			9.70076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67860929	Eh
Dispersion correction	-0.02113679	Eh
Final Single Point Energy	-1319.69974608	Eh
Nuclear Repulsion	1761.26761352	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License