triforine_RR_CONF1_gas

Title:	triforine_RR_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213181
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_CONF1_gas
Cl	4.181439	0.874071	-1.631351
Cl	4.122843	1.806982	1.093762
Cl	5.013803	-0.861825	0.509897
Cl	-5.254676	-0.399423	-0.555375
Cl	-3.946730	1.154287	1.481502
Cl	-3.667030	1.882429	-1.289782
O	1.423116	-2.611874	1.132994
O	-1.613068	-2.989530	-0.842267
N	1.476071	0.947122	0.014871
N	-1.331910	0.369666	-0.202256
N	2.246411	-1.309149	-0.543772
N	-2.683977	-1.525674	0.532302
C	-0.456140	0.191414	-1.356173
C	0.787785	1.063611	-1.254923
C	-0.645874	0.270011	1.076873
C	0.549464	1.208759	1.097010
C	2.417794	-0.109441	0.230774
C	-2.552255	-0.380092	-0.328637
C	3.871558	0.408197	0.056116
C	-3.796474	0.526982	-0.174733
C	1.761416	-2.463154	-0.015308
C	-2.161902	-2.733133	0.201169
H	-1.004225	0.493971	-2.252104
H	-0.175987	-0.858325	-1.492241
H	-1.323349	0.562262	1.879800
H	-0.300934	-0.748929	1.297533
H	0.501198	2.112777	-1.372592
H	1.455559	0.839839	-2.086141
H	1.066683	1.130405	2.054209
H	0.205583	2.243395	1.007861
H	2.362013	-0.416395	1.277832
H	-2.618774	-0.753534	-1.354094
H	2.509119	-1.306361	-1.516121
H	-3.034312	-1.400122	1.468675
H	1.705632	-3.265262	-0.766993
H	-2.306906	-3.474404	1.003077

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	1.777810
Cl2	C19	1.759674
Cl3	C19	1.767370
Cl4	C20	1.769030
Cl5	C20	1.777415
Cl6	C20	1.759922
O7	C21	1.206301
O8	C22	1.206531
N9	C14	1.449029
N9	C16	1.448475
N9	C17	1.431706
N10	C13	1.459545
N10	C15	1.454905
N10	C18	1.437829
N11	C17	1.438260
N11	C21	1.358757
N11	H33	1.007217
N12	C18	1.439071
N12	C22	1.356528
N12	H34	1.007617
C13	C14	1.522606
C13	H24	1.094967
C13	H23	1.092991
C14	H27	1.093950
C14	H28	1.089458
C15	C16	1.520028
C15	H26	1.098141
C15	H25	1.090447
C16	H30	1.093926
C16	H29	1.090818
C17	C19	1.553024
C17	H31	1.092549
C18	C20	1.547434
C18	H32	1.093364
C21	H35	1.100690
C22	H36	1.101619

Total SCF energy

	Value	Units
Total Energy	-3520.27857147	Eh
Nuclear Repulsion	3061.33982318	Eh
Electronic Energy	-6581.61839465	Eh
One Electron Energy	-10946.59845828	Eh
Two Electron Energy	4364.98006363	Eh
Potential Energy	-7033.42872919	Eh
Kinetic Energy	3513.15015772	Eh
Virial Ratio	2.00202907
Dispersion correction	-0.027298893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.56789	1.31563	-0.25226
y	-10.82676	11.15180	0.32504
z	-0.05205	-0.04180	-0.09385
μ [Debye]			1.07267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.27857147	Eh
Final Single Point Energy	-3520.30587036
Nuclear Repulsion	3061.33982318	Eh
Dispersion correction	-0.027298893	Eh

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