triforine_RR_CONF3_water

Title:	triforine_RR_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432730
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_CONF3_water
Cl	4.500196	0.275812	-1.598167
Cl	4.640249	1.627589	0.928691
Cl	4.217047	-1.219878	0.849232
Cl	-3.283432	-1.006518	1.779182
Cl	-2.532347	1.601249	0.837836
Cl	-5.010071	0.415673	-0.014074
O	1.013860	2.842703	1.104777
O	-4.229849	-1.319281	-3.098309
N	1.672927	-0.415563	-0.832939
N	-1.193840	-0.579997	-0.905539
N	1.820015	0.722219	1.325119
N	-3.221915	-1.818630	-1.116091
C	-0.499714	0.549916	-1.505939
C	0.891039	0.120733	-1.936632
C	-0.475912	-1.183857	0.203549
C	0.957903	-1.512923	-0.200549
C	2.319941	0.567020	-0.013697
C	-2.616874	-0.533352	-0.878999
C	3.850838	0.313778	0.041636
C	-3.310062	0.084751	0.380269
C	1.189375	1.830091	1.756936
C	-3.958268	-2.100948	-2.204355
H	-0.412363	1.412454	-0.834868
H	-1.058064	0.882897	-2.382725
H	-0.475390	-0.547574	1.095758
H	-0.948888	-2.125947	0.485936
H	1.413927	0.965879	-2.384884
H	0.817846	-0.647365	-2.711067
H	0.939585	-2.342809	-0.911633
H	1.494795	-1.883313	0.671786
H	2.225598	1.543392	-0.492943
H	-2.925363	0.116594	-1.699109
H	1.870584	-0.052496	1.969986
H	-3.054856	-2.572280	-0.466545
H	0.841338	1.724239	2.792388
H	-4.301492	-3.143210	-2.204523

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	1.764103
Cl2	C19	1.770914
Cl3	C19	1.771559
Cl4	C20	1.774411
Cl5	C20	1.764646
Cl6	C20	1.776245
O7	C21	1.217169
O8	C22	1.218160
N9	C16	1.454433
N9	C14	1.455026
N9	C17	1.433616
N10	C15	1.452633
N10	C18	1.424046
N10	C13	1.455677
N11	C21	1.345939
N11	C17	1.437512
N11	H33	1.009254
N12	C22	1.343963
N12	H34	1.008864
N12	C18	1.440218
C13	H23	1.096329
C13	H24	1.091506
C13	C14	1.517857
C14	H28	1.093198
C14	H27	1.090236
C15	H25	1.095853
C15	H26	1.091321
C15	C16	1.525584
C16	H30	1.089225
C16	H29	1.093017
C17	C19	1.552688
C17	H31	1.091732
C18	H32	1.090952
C18	C20	1.564710
C21	H35	1.097495
C22	H36	1.097321

Solvation input


CPCM Dielectric	-0.04782257Eh
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	-3520.30037579	Eh
Nuclear Repulsion	3066.08230214	Eh
Electronic Energy	-6586.38267792	Eh
One Electron Energy	-10955.12951522	Eh
Two Electron Energy	4368.74683730	Eh
Potential Energy	-7033.40666985	Eh
Kinetic Energy	3513.10629406	Eh
Virial Ratio	2.00204778
Dispersion correction	-0.026683014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.82534	7.40177	0.57643
y	-8.82667	6.08975	-2.73692
z	-10.24129	12.04203	1.80074
μ [Debye]			8.45531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30037579	Eh
Final Single Point Energy	-3520.3270588
CPCM Dielectric	-0.04782257	Eh
Nuclear Repulsion	3066.08230214	Eh
Dispersion correction	-0.026683014	Eh

Report data

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