triforine_RR_CONF15_water

Title:	triforine_RR_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432732
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_CONF15_water
Cl	3.684847	-0.535173	2.099043
Cl	3.333061	-2.132650	-0.262685
Cl	5.404676	-0.145161	-0.164175
Cl	-5.367478	0.014732	-0.662497
Cl	-3.841506	1.094450	1.513231
Cl	-3.268859	1.906186	-1.182635
O	3.917174	2.805820	-1.604840
O	-3.813949	-3.212319	-1.011238
N	1.382287	0.277302	-0.271342
N	-1.356660	-0.370064	-0.291960
N	3.111860	1.820305	0.286055
N	-3.152288	-1.691211	0.552776
C	-0.665697	-0.040290	-1.525380
C	0.796707	-0.421003	-1.401190
C	-0.782265	0.298467	0.858385
C	0.701435	-0.018295	0.973127
C	2.779133	0.545109	-0.293973
C	-2.750469	-0.647975	-0.354385
C	3.739718	-0.520732	0.326281
C	-3.745313	0.543493	-0.169898
C	3.635355	2.837407	-0.420253
C	-3.633434	-2.879096	0.146504
H	-0.734655	1.022418	-1.783247
H	-1.105554	-0.606654	-2.347435
H	-0.912109	1.387802	0.813858
H	-1.253141	-0.049148	1.778046
H	1.313801	-0.124878	-2.314705
H	0.873340	-1.510818	-1.317013
H	0.819369	-1.067764	1.272862
H	1.097187	0.596905	1.781307
H	3.073025	0.590583	-1.343808
H	-2.953264	-1.011447	-1.362932
H	2.905613	1.994757	1.258187
H	-3.037220	-1.558252	1.546210
H	3.787390	3.728907	0.201107
H	-3.851500	-3.540726	0.994329

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	1.773670
Cl2	C19	1.763670
Cl3	C19	1.775862
Cl4	C20	1.775855
Cl5	C20	1.773621
Cl6	C20	1.763399
O7	C21	1.218058
O8	C22	1.218191
N9	C16	1.449014
N9	C17	1.422467
N9	C14	1.451582
N10	C18	1.422616
N10	C13	1.451725
N10	C15	1.449192
N11	H33	1.008966
N11	C21	1.344401
N11	C17	1.439884
N12	H34	1.008876
N12	C22	1.344481
N12	C18	1.439702
C13	H23	1.095718
C13	H24	1.090879
C13	C14	1.516242
C14	H27	1.090681
C14	H28	1.095744
C15	C16	1.521470
C15	H26	1.090109
C15	H25	1.097949
C16	H29	1.097786
C16	H30	1.090067
C17	H31	1.091143
C17	C19	1.563156
C18	H32	1.091057
C18	C20	1.563121
C21	H35	1.097258
C22	H36	1.097321

Solvation input


CPCM Dielectric	-0.04881253Eh
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	-3520.30201545	Eh
Nuclear Repulsion	2990.85057827	Eh
Electronic Energy	-6511.15259373	Eh
One Electron Energy	-10804.46768281	Eh
Two Electron Energy	4293.31508909	Eh
Potential Energy	-7033.40562380	Eh
Kinetic Energy	3513.10360835	Eh
Virial Ratio	2.00204902
Dispersion correction	-0.024375590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09168	-0.22799	-0.13631
y	-0.38583	0.88205	0.49622
z	-2.44728	5.60475	3.15747
μ [Debye]			8.13154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30201545	Eh
Final Single Point Energy	-3520.32639104
CPCM Dielectric	-0.04881253	Eh
Nuclear Repulsion	2990.85057827	Eh
Dispersion correction	-0.024375590	Eh

Report data

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