triforine_RS_CONF6_gas

Title:	triforine_RS_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432723
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_CONF6_gas
Cl	3.770264	1.823360	1.824087
Cl	5.320593	-0.139222	0.407287
Cl	3.873835	1.885200	-1.051721
Cl	-3.492602	1.462174	1.642513
Cl	-3.616071	1.507815	-1.233505
Cl	-5.349512	-0.241761	0.260720
O	2.108754	-2.892686	0.249634
O	-2.754810	-3.482054	0.180860
N	1.392046	0.638697	0.452040
N	-1.348943	-0.090935	0.263929
N	2.707116	-0.970841	-0.810862
N	-2.909172	-1.512507	-0.950504
C	-0.549342	-0.009420	-0.940937
C	0.601312	0.965900	-0.712523
C	-0.557410	-0.542531	1.397306
C	0.573921	0.446006	1.631508
C	2.596969	-0.110063	0.336100
C	-2.663838	-0.651367	0.170986
C	3.839409	0.826016	0.376732
C	-3.734174	0.471028	0.207057
C	2.475251	-2.306127	-0.736132
C	-2.937360	-2.866585	-0.836272
H	-1.146202	0.367537	-1.771863
H	-0.155830	-0.993399	-1.236196
H	-1.188956	-0.569487	2.287049
H	-0.155249	-1.554653	1.243131
H	0.180480	1.967147	-0.575246
H	1.225648	1.013451	-1.603146
H	1.198262	0.116292	2.462229
H	0.142572	1.410039	1.919886
H	2.702646	-0.748179	1.217515
H	-2.857165	-1.249717	1.064849
H	3.035768	-0.590060	-1.683388
H	-3.080783	-1.105381	-1.855280
H	2.658378	-2.805295	-1.702376
H	-3.151095	-3.347936	-1.805288

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	1.759066
Cl2	C19	1.768198
Cl3	C19	1.778633
Cl4	C20	1.761040
Cl5	C20	1.778790
Cl6	C20	1.766427
O7	C21	1.204204
O8	C22	1.202782
N9	C16	1.448310
N9	C14	1.445174
N9	C17	1.423349
N10	C15	1.454306
N10	C13	1.448347
N10	C18	1.432366
N11	H33	1.007129
N11	C21	1.357326
N11	C17	1.438260
N12	C22	1.359180
N12	H34	1.006887
N12	C18	1.435093
C13	H23	1.090310
C13	H24	1.100111
C13	C14	1.525591
C14	H28	1.088699
C14	H27	1.094733
C15	H25	1.091430
C15	H26	1.099952
C15	C16	1.520515
C16	H30	1.094798
C16	H29	1.090234
C17	H31	1.093276
C17	C19	1.556134
C18	H32	1.092881
C18	C20	1.551351
C21	H35	1.102874
C22	H36	1.102893

Total SCF energy

	Value	Units
Total Energy	-3520.27673020	Eh
Nuclear Repulsion	3027.36418192	Eh
Electronic Energy	-6547.64091212	Eh
One Electron Energy	-10878.42211021	Eh
Two Electron Energy	4330.78119809	Eh
Potential Energy	-7033.44176881	Eh
Kinetic Energy	3513.16503861	Eh
Virial Ratio	2.00202430
Dispersion correction	-0.026016975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.25149	1.45271	0.20122
y	-16.62672	17.44935	0.82263
z	-5.17841	3.51406	-1.66434
μ [Debye]			4.74659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.2767302	Eh
Final Single Point Energy	-3520.30274717
Nuclear Repulsion	3027.36418192	Eh
Dispersion correction	-0.026016975	Eh

Report data

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