triforine_RR_CONF6_gas

Title:	triforine_RR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213175
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_CONF6_gas
Cl	4.084385	0.648479	-1.620455
Cl	4.081351	1.662476	1.075032
Cl	5.028077	-1.002108	0.545498
Cl	-4.066551	0.302370	1.753464
Cl	-3.994156	2.073771	-0.516098
Cl	-5.055949	-0.584542	-0.804171
O	0.927014	-2.614897	1.022841
O	-1.051460	-2.160555	-1.774093
N	1.407375	0.680098	0.164440
N	-1.373356	0.750163	0.057906
N	2.232952	-1.506098	-0.471341
N	-2.295327	-1.488483	0.006041
C	-0.749619	0.571920	1.354899
C	0.671505	1.129091	1.321018
C	-0.614590	1.504221	-0.909162
C	0.783628	0.929648	-1.120834
C	2.398949	-0.319862	0.323758
C	-2.403058	-0.112387	-0.394497
C	3.838937	0.224972	0.088722
C	-3.821885	0.398117	-0.004600
C	1.486630	-2.550519	-0.047140
C	-1.604579	-2.392721	-0.724337
H	-0.692159	-0.489513	1.611490
H	-1.304935	1.075578	2.154470
H	-1.139941	1.506570	-1.864043
H	-0.555668	2.555889	-0.610407
H	1.189819	0.817051	2.227585
H	0.655221	2.223197	1.359910
H	1.362595	1.630836	-1.732721
H	0.686233	0.000029	-1.688684
H	2.397950	-0.638656	1.369317
H	-2.402411	-0.102187	-1.487542
H	2.576686	-1.522885	-1.417911
H	-2.637791	-1.772111	0.909738
H	1.453134	-3.358396	-0.793510
H	-1.612544	-3.388042	-0.255149

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	1.777889
Cl2	C19	1.760111
Cl3	C19	1.768735
Cl4	C20	1.777588
Cl5	C20	1.760433
Cl6	C20	1.768572
O7	C21	1.209204
O8	C22	1.209061
N9	C16	1.450264
N9	C14	1.442488
N9	C17	1.417223
N10	C13	1.450176
N10	C15	1.442064
N10	C18	1.417373
N11	C17	1.437669
N11	C21	1.351946
N11	H33	1.007189
N12	C18	1.437246
N12	C22	1.352121
N12	H34	1.007172
C13	C14	1.526821
C13	H24	1.096066
C13	H23	1.093518
C14	H28	1.094918
C14	H27	1.089900
C15	C16	1.526418
C15	H26	1.094866
C15	H25	1.089861
C16	H29	1.096026
C16	H30	1.093678
C17	C19	1.557450
C17	H31	1.093080
C18	C20	1.557467
C18	H32	1.093093
C21	H35	1.100389
C22	H36	1.100393

Total SCF energy

	Value	Units
Total Energy	-3520.27432226	Eh
Nuclear Repulsion	3083.07145377	Eh
Electronic Energy	-6603.34577603	Eh
One Electron Energy	-10990.26361336	Eh
Two Electron Energy	4386.91783732	Eh
Potential Energy	-7033.42710793	Eh
Kinetic Energy	3513.15278567	Eh
Virial Ratio	2.00202711
Dispersion correction	-0.028126592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12971	0.15228	0.02257
y	-5.64494	5.84348	0.19855
z	-0.77878	0.82142	0.04264
μ [Debye]			0.51934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.27432226	Eh
Final Single Point Energy	-3520.30244885
Nuclear Repulsion	3083.07145377	Eh
Dispersion correction	-0.028126592	Eh

Report data

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