triforine_RR_CONF5_gas

Title:	triforine_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213176
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_RR_CONF5_gas
Cl	3.988175	2.150613	0.226047
Cl	4.987021	-0.481394	0.815581
Cl	4.033403	0.139757	-1.833780
Cl	-5.104924	-0.797849	-0.574675
Cl	-4.116837	1.018339	1.432518
Cl	-4.072895	1.776338	-1.346349
O	0.916889	-1.844173	1.901420
O	-1.028011	-2.554664	-0.863469
N	1.339921	0.832895	-0.215369
N	-1.431776	0.797246	-0.344577
N	2.208916	-1.407023	0.083124
N	-2.326320	-1.285240	0.503231
C	-0.823818	1.187232	0.911993
C	0.590986	1.702606	0.656980
C	-0.685019	1.115920	-1.535733
C	0.730602	0.543603	-1.498694
C	2.347267	0.001961	0.333538
C	-2.456385	-0.177615	-0.405288
C	3.780193	0.433095	-0.098754
C	-3.879364	0.430287	-0.228491
C	1.479566	-2.205839	0.894107
C	-1.595933	-2.378430	0.189482
H	-0.759123	0.329941	1.587697
H	-1.393949	1.970354	1.425078
H	-1.199930	0.714707	-2.408542
H	-0.656668	2.199799	-1.690057
H	1.106698	1.795840	1.612582
H	0.560102	2.717070	0.245775
H	1.301166	0.966020	-2.333756
H	0.664654	-0.536116	-1.656407
H	2.341758	0.130414	1.418939
H	-2.466189	-0.596689	-1.414847
H	2.555625	-1.796441	-0.778555
H	-2.679002	-1.204150	1.443229
H	1.465409	-3.246631	0.536979
H	-1.584593	-3.111830	1.009929

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	1.760290
Cl2	C19	1.768822
Cl3	C19	1.777773
Cl4	C20	1.769225
Cl5	C20	1.777962
Cl6	C20	1.760373
O7	C21	1.209168
O8	C22	1.209256
N9	C16	1.449787
N9	C14	1.441629
N9	C17	1.416508
N10	C13	1.449369
N10	C15	1.441545
N10	C18	1.415579
N11	C17	1.437736
N11	C21	1.351944
N11	H33	1.007147
N12	C18	1.438456
N12	C22	1.351654
N12	H34	1.007252
C13	C14	1.527191
C13	H24	1.096169
C13	H23	1.093485
C14	H28	1.095071
C14	H27	1.089875
C15	C16	1.527384
C15	H26	1.095177
C15	H25	1.089909
C16	H29	1.096042
C16	H30	1.093168
C17	C19	1.557572
C17	H31	1.092989
C18	C20	1.557457
C18	H32	1.093128
C21	H35	1.100449
C22	H36	1.100517

Total SCF energy

	Value	Units
Total Energy	-3520.27427229	Eh
Nuclear Repulsion	3083.90210700	Eh
Electronic Energy	-6604.17637930	Eh
One Electron Energy	-10991.94479684	Eh
Two Electron Energy	4387.76841754	Eh
Potential Energy	-7033.42622412	Eh
Kinetic Energy	3513.15195182	Eh
Virial Ratio	2.00202733
Dispersion correction	-0.028153302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06024	0.04213	-0.01811
y	-5.54999	5.73674	0.18675
z	1.25244	-1.31121	-0.05877
μ [Debye]			0.49975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.27427229	Eh
Final Single Point Energy	-3520.3024256
Nuclear Repulsion	3083.902107	Eh
Dispersion correction	-0.028153302	Eh

Report data

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