triadimenol_RR_CONF8_gas

Title:	triadimenol_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465972
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	5.277816	-1.291867	0.457728
O	-2.583642	1.188554	-1.599460
O	0.072006	1.110929	-0.747773
N	-1.189319	-0.678848	0.034899
N	-1.770965	-1.262236	-1.019756
N	-0.999323	-2.846879	0.260549
C	-3.403688	1.559103	0.660961
C	-2.194215	1.588126	-0.294677
C	-0.958119	0.774960	0.114952
C	-4.390239	2.622900	0.163860
C	-4.124982	0.209486	0.706485
C	-2.944874	1.941543	2.070694
C	-0.706871	-1.669580	0.779467
C	1.305975	0.560989	-0.449315
C	-1.660473	-2.570077	-0.849125
C	1.829996	-0.390271	-1.307758
C	2.004395	0.957626	0.680955
C	3.064318	-0.957098	-1.032849
C	3.233994	0.383846	0.961510
C	3.757477	-0.577245	0.107252
H	-1.834310	2.624651	-0.308254
H	-0.703950	0.951255	1.164187
H	-3.935120	3.615200	0.138721
H	-4.770139	2.398590	-0.831886
H	-5.247455	2.679512	0.834532
H	-3.533082	-0.584347	1.165713
H	-4.459870	-0.118655	-0.277997
H	-5.021828	0.304916	1.318734
H	-3.811384	2.090546	2.714233
H	-2.377374	2.874915	2.082031
H	-2.339829	1.168418	2.549456
H	-2.159298	1.747838	-2.256974
H	-0.151608	-1.498210	1.689281
H	-2.068575	-3.290617	-1.541007
H	1.294115	-0.671809	-2.205103
H	1.618724	1.733673	1.330952
H	3.485777	-1.692396	-1.703453
H	3.789899	0.694346	1.835073
H	-2.263563	-0.655129	-1.683494

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	1.716085
O2	C8	1.419074
O2	H32	0.961869
O3	C14	1.383543
O3	C9	1.385037
N4	N5	1.338264
N4	C13	1.329920
N4	C9	1.474252
N5	C15	1.323545
N5	H39	1.025563
N6	C13	1.319408
N6	C15	1.321028
C7	C8	1.541723
C7	C11	1.530949
C7	C10	1.533642
C7	C12	1.531051
C8	H21	1.097315
C8	C9	1.535242
C9	H22	1.093881
C10	H25	1.089874
C10	H23	1.091982
C10	H24	1.089105
C11	H26	1.091516
C11	H28	1.090086
C11	H27	1.090427
C12	H30	1.092414
C12	H29	1.089580
C12	H31	1.092252
C13	H33	1.079558
C14	C17	1.386586
C14	C16	1.384347
C15	H34	1.079086
C16	C18	1.385792
C16	H35	1.082433
C17	C19	1.385586
C17	H36	1.083276
C18	C20	1.387295
C18	H37	1.080741
C19	C20	1.388340
C19	H38	1.080996

Total SCF energy

	Value	Units
Total Energy	-1319.67020492	Eh
Nuclear Repulsion	1773.00496237	Eh
Electronic Energy	-3092.67516730	Eh
One Electron Energy	-5305.02375304	Eh
Two Electron Energy	2212.34858575	Eh
Potential Energy	-2634.98145611	Eh
Kinetic Energy	1315.31125119	Eh
Virial Ratio	2.00331401

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-39.18756	36.59810	-2.58947
y	15.68955	-15.56602	0.12353
z	4.85803	-5.38025	-0.52222
μ [Debye]			6.72175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.67020492	Eh
Dispersion correction	-0.02214034	Eh
Final Single Point Energy	-1319.69234526	Eh
Nuclear Repulsion	1773.00496237	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License