triforine_RS_CONF21_gas

Title:	triforine_RS_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432725
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14Cl6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triforine_RS_CONF21_gas
Cl	3.914081	-1.313768	-1.367689
Cl	3.443617	1.525596	-1.314477
Cl	5.574588	0.398539	0.250336
Cl	-3.531275	1.024991	1.657189
Cl	-5.160033	-0.724806	0.049615
Cl	-3.084218	-1.818196	1.710484
O	2.775849	-0.138908	3.653667
O	-2.460199	-0.411957	-3.311700
N	1.602417	-0.095892	0.386890
N	-1.179998	-0.281273	-0.000539
N	3.400230	-1.094628	1.688248
N	-2.933579	0.693951	-1.380994
C	-0.523024	1.009547	-0.002848
C	0.715864	0.945707	0.870116
C	-0.292692	-1.325756	-0.478118
C	0.948826	-1.387471	0.391287
C	2.955580	-0.015770	0.850122
C	-2.524170	-0.356825	-0.491468
C	3.930175	0.138777	-0.344965
C	-3.530402	-0.460639	0.682702
C	3.255877	-1.055219	3.036591
C	-2.857781	0.564883	-2.730087
H	-1.182857	1.775310	0.403716
H	-0.227549	1.320563	-1.016018
H	-0.805774	-2.286618	-0.414821
H	0.001907	-1.169893	-1.525652
H	0.421279	0.782798	1.916275
H	1.227699	1.907404	0.812869
H	1.608286	-2.152269	-0.017524
H	0.657727	-1.699023	1.405575
H	3.077444	0.903556	1.429551
H	-2.644194	-1.293442	-1.041903
H	3.763546	-1.933537	1.265537
H	-3.245452	1.571658	-0.998682
H	3.640148	-1.972015	3.513988
H	-3.212141	1.473410	-3.244815

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	1.776545
Cl2	C19	1.760670
Cl3	C19	1.768037
Cl4	C20	1.776717
Cl5	C20	1.768129
Cl6	C20	1.760221
O7	C21	1.204506
O8	C22	1.204393
N9	C17	1.432499
N9	C14	1.450659
N9	C16	1.447542
N10	C13	1.448391
N10	C15	1.451323
N10	C18	1.433010
N11	C21	1.356621
N11	H33	1.007200
N11	C17	1.436699
N12	H34	1.006875
N12	C22	1.357371
N12	C18	1.436316
C13	H23	1.089526
C13	H24	1.100250
C13	C14	1.516900
C14	H27	1.098985
C14	H28	1.090923
C15	H25	1.091107
C15	H26	1.099277
C15	C16	1.516918
C16	H30	1.100265
C16	H29	1.089463
C17	H31	1.093503
C17	C19	1.549824
C18	H32	1.092994
C18	C20	1.549824
C21	H35	1.102763
C22	H36	1.102695

Total SCF energy

	Value	Units
Total Energy	-3520.28116111	Eh
Nuclear Repulsion	3015.08334970	Eh
Electronic Energy	-6535.36451081	Eh
One Electron Energy	-10853.81219844	Eh
Two Electron Energy	4318.44768763	Eh
Potential Energy	-7033.44879260	Eh
Kinetic Energy	3513.16763149	Eh
Virial Ratio	2.00202482
Dispersion correction	-0.025255732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32490	-0.21690	0.10800
y	-0.47427	0.52833	0.05406
z	0.14662	-0.16814	-0.02152
μ [Debye]			0.31182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.28116111	Eh
Final Single Point Energy	-3520.30641684
Nuclear Repulsion	3015.0833497	Eh
Dispersion correction	-0.025255732	Eh

Report data

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