triforine_RS_CONF3_gas

Title:	triforine_RS_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213153
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C10H14Cl6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triforine_RS_CONF3_gas
Cl	3.464240	-2.295085	-0.559754
Cl	2.955173	0.064915	-2.116087
Cl	5.332113	-0.106387	-0.502356
Cl	-3.934568	2.102291	0.723380
Cl	-5.053306	-0.218994	-0.570364
Cl	-4.015716	-0.422913	2.102431
O	3.063261	1.521457	3.018969
O	-1.409891	-1.344189	-2.341810
N	1.440377	0.125364	0.540376
N	-1.364260	0.278308	0.908430
N	3.383829	-0.381932	1.819772
N	-2.254386	0.520004	-1.345937
C	-0.591022	-0.813362	1.462833
C	0.681557	-1.097719	0.673146
C	-0.565668	1.477508	0.759745
C	0.715209	1.234279	-0.032673
C	2.852009	0.149769	0.591930
C	-2.390166	-0.039756	-0.027858
C	3.612097	-0.523296	-0.593320
C	-3.790108	0.341243	0.533594
C	3.418893	0.373300	2.945471
C	-1.789400	-0.201788	-2.396076
H	-1.209085	-1.710339	1.519597
H	-0.318103	-0.550988	2.490102
H	-1.144909	2.275050	0.296475
H	-0.294841	1.830492	1.759595
H	0.429020	-1.536651	-0.301409
H	1.267646	-1.837542	1.219560
H	1.336922	2.130895	0.019477
H	0.474496	1.069973	-1.090204
H	3.151291	1.200370	0.533523
H	-2.431052	-1.124578	-0.154815
H	3.679417	-1.342469	1.869107
H	-2.556241	1.466465	-1.512285
H	3.827699	-0.189438	3.802225
H	-1.792397	0.388416	-3.327495

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.778264
Cl2	C19	1.759648
Cl3	C19	1.772158
Cl4	C20	1.777126
Cl5	C20	1.768688
Cl6	C20	1.759569
O7	C21	1.204218
O8	C22	1.205011
N9	C14	1.445465
N9	C16	1.443588
N9	C17	1.412784
N10	C15	1.448426
N10	C13	1.448103
N10	C18	1.424880
N11	C17	1.439838
N11	C21	1.356025
N11	H33	1.006200
N12	C18	1.438437
N12	C22	1.356461
N12	H34	1.007262
C13	C14	1.524441
C13	H24	1.094809
C13	H23	1.090776
C14	H27	1.098268
C14	H28	1.090599
C15	C16	1.525691
C15	H26	1.094370
C15	H25	1.089134
C16	H30	1.096955
C16	H29	1.092322
C17	C19	1.560631
C17	H31	1.093958
C18	C20	1.555708
C18	H32	1.092991
C21	H35	1.103551
C22	H36	1.102675

Total SCF energy

	Value	Units
Total Energy	-3520.27523595	Eh
Nuclear Repulsion	3045.27960678	Eh
Electronic Energy	-6565.55484273	Eh
One Electron Energy	-10914.38411152	Eh
Two Electron Energy	4348.82926879	Eh
Potential Energy	-7033.43330391	Eh
Kinetic Energy	3513.15806796	Eh
Virial Ratio	2.00202586
Dispersion correction	-0.026429290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51285	-5.43951	0.07333
y	3.21465	-3.21314	0.00151
z	7.24270	-7.31197	-0.06927
μ [Debye]			0.25644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.27523595	Eh
Final Single Point Energy	-3520.30166524
Nuclear Repulsion	3045.27960678	Eh
Dispersion correction	-0.026429290	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License