triforine_RR_CONF1_water

Title:	triforine_RR_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432734
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_RR_CONF1_water
Cl	4.270241	0.838446	-1.481065
Cl	4.138934	1.667082	1.275681
Cl	4.908422	-1.019738	0.628412
Cl	-5.214704	-0.582519	-0.480674
Cl	-3.972908	1.100018	1.494250
Cl	-3.808983	1.781358	-1.299426
O	1.368154	-2.681517	1.035523
O	-1.763288	-3.057600	-0.921707
N	1.502768	1.000588	-0.015572
N	-1.334425	0.438918	-0.217811
N	2.190612	-1.283262	-0.568341
N	-2.561299	-1.521233	0.561599
C	-0.449800	0.210759	-1.360580
C	0.805915	1.066290	-1.291548
C	-0.634649	0.376532	1.059371
C	0.565714	1.303755	1.054163
C	2.371721	-0.114635	0.248406
C	-2.516775	-0.379569	-0.314837
C	3.856652	0.327507	0.163992
C	-3.811435	0.449162	-0.145607
C	1.684565	-2.445545	-0.116489
C	-2.120538	-2.739564	0.198339
H	-0.985046	0.481585	-2.272961
H	-0.180263	-0.845842	-1.459458
H	-1.298312	0.688235	1.865938
H	-0.295280	-0.639142	1.304719
H	0.535685	2.112097	-1.456204
H	1.463246	0.799156	-2.118525
H	1.069922	1.247062	2.018802
H	0.237017	2.339061	0.936396
H	2.240811	-0.433632	1.284726
H	-2.583807	-0.763487	-1.335335
H	2.372301	-1.227005	-1.559557
H	-2.722893	-1.379785	1.548490
H	1.591523	-3.187200	-0.919790
H	-2.136767	-3.446776	1.037053

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	1.771532
Cl2	C19	1.763518
Cl3	C19	1.771151
Cl4	C20	1.773640
Cl5	C20	1.771671
Cl6	C20	1.762399
O7	C21	1.217756
O8	C22	1.217899
N9	C16	1.454068
N9	C14	1.455347
N9	C17	1.438223
N10	C18	1.441279
N10	C13	1.463058
N10	C15	1.457660
N11	C17	1.437207
N11	H33	1.009299
N11	C21	1.345792
N12	C18	1.439972
N12	C22	1.345570
N12	H34	1.009987
C13	H23	1.091913
C13	H24	1.094912
C13	C14	1.521026
C14	H28	1.089649
C14	H27	1.092634
C15	H25	1.090026
C15	H26	1.098618
C15	C16	1.516786
C16	H30	1.092598
C16	H29	1.089940
C17	C19	1.551656
C17	H31	1.092179
C18	C20	1.546473
C18	H32	1.092384
C21	H35	1.097270
C22	H36	1.097203

Solvation input


CPCM Dielectric	-0.04094075Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3520.30101757	Eh
Nuclear Repulsion	3060.59427347	Eh
Electronic Energy	-6580.89529104	Eh
One Electron Energy	-10944.61385256	Eh
Two Electron Energy	4363.71856151	Eh
Potential Energy	-7033.41202013	Eh
Kinetic Energy	3513.11100256	Eh
Virial Ratio	2.00204662
Dispersion correction	-0.027301457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06968	0.95155	-0.11813
y	-9.11262	9.93698	0.82436
z	-1.19412	1.08756	-0.10657
μ [Debye]			2.13402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30101757	Eh
Final Single Point Energy	-3520.32831903
CPCM Dielectric	-0.04094075	Eh
Nuclear Repulsion	3060.59427347	Eh
Dispersion correction	-0.027301457	Eh

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