triforine_RR_CONF2_water

Title:	triforine_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213161
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_CONF2_water
Cl	3.854718	-1.570095	1.243026
Cl	3.936192	-1.340386	-1.628784
Cl	5.213620	0.647763	0.000588
Cl	-5.194778	-0.433515	-0.631359
Cl	-3.927178	0.623243	1.731680
Cl	-3.863892	2.108201	-0.736855
O	2.331009	3.241941	0.030456
O	-2.302764	-2.612903	-1.988078
N	1.369656	-0.446906	-0.333771
N	-1.352448	0.578664	-0.086626
N	2.484237	1.217111	1.065171
N	-2.513528	-1.566971	0.026153
C	-0.477466	0.959263	-1.188401
C	0.560507	-0.109168	-1.497705
C	-0.579230	0.203483	1.090617
C	0.528963	-0.808955	0.800450
C	2.506347	0.397443	-0.115690
C	-2.488558	-0.212055	-0.454042
C	3.817475	-0.436530	-0.119329
C	-3.808097	0.492803	-0.031951
C	2.384938	2.557587	1.037126
C	-2.406380	-2.641990	-0.774294
H	0.024622	1.896500	-0.926309
H	-1.075259	1.175286	-2.074638
H	-0.145354	1.117456	1.502795
H	-1.224924	-0.187394	1.876261
H	1.207539	0.215098	-2.313533
H	0.060742	-1.017910	-1.849456
H	0.089557	-1.785757	0.585549
H	1.125652	-0.954161	1.700352
H	2.614664	1.076209	-0.964311
H	-2.548583	-0.265470	-1.542996
H	2.492475	0.781786	1.975929
H	-2.570599	-1.743682	1.018305
H	2.349079	2.986580	2.046499
H	-2.417719	-3.578717	-0.203035

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	1.772673
Cl2	C19	1.763379
Cl3	C19	1.771805
Cl4	C20	1.772072
Cl5	C20	1.772453
Cl6	C20	1.763381
O7	C21	1.218455
O8	C22	1.218546
N9	C16	1.457498
N9	C14	1.457234
N9	C17	1.432673
N10	C15	1.457576
N10	C13	1.457517
N10	C18	1.432123
N11	C17	1.437629
N11	C21	1.344441
N11	H33	1.009483
N12	C18	1.437709
N12	C22	1.344568
N12	H34	1.009381
C13	C14	1.521382
C13	H23	1.095079
C13	H24	1.090614
C14	H28	1.095128
C14	H27	1.090584
C15	C16	1.528829
C15	H25	1.092468
C15	H26	1.089469
C16	H29	1.092430
C16	H30	1.089471
C17	C19	1.553892
C17	H31	1.092068
C18	C20	1.554403
C18	H32	1.091914
C21	H35	1.097340
C22	H36	1.097234

Solvation input


CPCM Dielectric	-0.04964403Eh
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	-3520.29857640	Eh
Nuclear Repulsion	3041.90057253	Eh
Electronic Energy	-6562.19914893	Eh
One Electron Energy	-10906.74388004	Eh
Two Electron Energy	4344.54473111	Eh
Potential Energy	-7033.39739307	Eh
Kinetic Energy	3513.09881667	Eh
Virial Ratio	2.00204940
Dispersion correction	-0.026886247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05810	-0.01157	-0.06967
y	-0.45679	-0.54307	-0.99986
z	1.21940	1.88230	3.10170
μ [Debye]			8.28528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.2985764	Eh
Final Single Point Energy	-3520.32546265
CPCM Dielectric	-0.04964403	Eh
Nuclear Repulsion	3041.90057253	Eh
Dispersion correction	-0.026886247	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License