triforine_RR_CONF8_gas

Title:	triforine_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432741
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_CONF8_gas
Cl	3.124674	2.352751	0.667006
Cl	5.311700	0.517581	1.033239
Cl	4.023437	0.737188	-1.532671
Cl	-5.225365	-0.042108	-1.096102
Cl	-3.680897	1.540318	0.746361
Cl	-2.901029	1.373048	-2.021497
O	2.249125	-2.736276	1.984156
O	-2.891919	-3.577987	-0.296894
N	1.404401	-0.114732	0.294762
N	-1.341686	-0.387302	-0.179730
N	3.262001	-1.610475	0.291356
N	-3.310410	-1.555538	0.655387
C	-0.844415	-0.334494	1.181838
C	0.449553	0.463124	1.203923
C	-0.387510	-1.040992	-1.057426
C	0.929566	-0.281723	-1.054438
C	2.743292	-0.324242	0.679579
C	-2.707822	-0.768147	-0.384005
C	3.756767	0.771129	0.225444
C	-3.588394	0.473959	-0.672662
C	2.932986	-2.723952	0.992423
C	-3.337332	-2.911570	0.602087
H	-0.651334	-1.337375	1.589909
H	-1.562045	0.163735	1.832867
H	-0.211407	-2.085151	-0.760195
H	-0.782058	-1.046769	-2.074965
H	0.859578	0.448201	2.214954
H	0.226665	1.508642	0.954598
H	0.789677	0.684942	-1.556221
H	1.652692	-0.849673	-1.639026
H	2.773905	-0.272942	1.772117
H	-2.770427	-1.364537	-1.297666
H	3.814591	-1.705693	-0.544597
H	-3.673554	-1.098434	1.476294
H	3.375262	-3.632900	0.550489
H	-3.827153	-3.343481	1.490365

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	1.759559
Cl2	C19	1.770490
Cl3	C19	1.778548
Cl4	C20	1.767852
Cl5	C20	1.777443
Cl6	C20	1.760735
O7	C21	1.204721
O8	C22	1.204438
N9	C14	1.439523
N9	C16	1.440033
N9	C17	1.408761
N10	C15	1.451934
N10	C13	1.450495
N10	C18	1.432864
N11	H33	1.006598
N11	C17	1.440198
N11	C21	1.356310
N12	C22	1.357346
N12	H34	1.007326
N12	C18	1.436465
C13	H24	1.089525
C13	H23	1.099806
C13	C14	1.520209
C14	H28	1.097702
C14	H27	1.091113
C15	H26	1.091369
C15	H25	1.099830
C15	C16	1.520259
C16	H30	1.089597
C16	H29	1.098088
C17	H31	1.094170
C17	C19	1.559874
C18	C20	1.549696
C18	H32	1.092875
C21	H35	1.103223
C22	H36	1.102501

Total SCF energy

	Value	Units
Total Energy	-3520.27833432	Eh
Nuclear Repulsion	3017.47987398	Eh
Electronic Energy	-6537.75820830	Eh
One Electron Energy	-10858.73814940	Eh
Two Electron Energy	4320.97994110	Eh
Potential Energy	-7033.44313116	Eh
Kinetic Energy	3513.16479684	Eh
Virial Ratio	2.00202482
Dispersion correction	-0.025511952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01836	1.32024	0.30188
y	-21.67960	22.06761	0.38800
z	6.88652	-6.84892	0.03760
μ [Debye]			1.25321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.27833432	Eh
Final Single Point Energy	-3520.30384627
Nuclear Repulsion	3017.47987398	Eh
Dispersion correction	-0.025511952	Eh

Report data

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