triforine_RS_CONF32_water

Title:	triforine_RS_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213131
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_RS_CONF32_water
Cl	3.157526	1.788068	-0.479644
Cl	2.444442	1.350364	2.277617
Cl	5.087145	0.705245	1.362401
Cl	-3.063162	1.221104	-2.117035
Cl	-5.129911	0.239074	-0.388338
Cl	-2.842258	1.569730	0.726302
O	4.885404	-2.763805	0.875386
O	-4.391123	-3.208332	-0.337644
N	1.493091	-0.717096	0.315171
N	-1.261548	-0.948688	-0.206653
N	3.724272	-1.296681	-0.429175
N	-3.097334	-1.738967	-1.505270
C	-0.761484	-0.907830	1.158038
C	0.644531	-1.471449	1.215661
C	-0.388998	-0.277210	-1.151644
C	1.024593	-0.823656	-1.050317
C	2.892481	-0.725786	0.593150
C	-2.673007	-0.925235	-0.395469
C	3.374256	0.720256	0.917149
C	-3.374491	0.466336	-0.541906
C	4.664384	-2.232685	-0.196782
C	-3.911587	-2.801094	-1.380501
H	-1.414801	-1.506503	1.794717
H	-0.730630	0.105098	1.572906
H	-0.732436	-0.449625	-2.172144
H	-0.353696	0.807918	-0.992988
H	0.637477	-2.543986	0.971500
H	1.007859	-1.372556	2.238531
H	1.642518	-0.238101	-1.729927
H	1.039180	-1.863208	-1.407719
H	3.078688	-1.295353	1.505858
H	-3.117477	-1.356140	0.503044
H	3.686052	-0.918337	-1.363783
H	-2.769299	-1.519046	-2.433597
H	5.221269	-2.481176	-1.109004
H	-4.104144	-3.281148	-2.348186

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	1.771504
Cl2	C19	1.764217
Cl3	C19	1.769877
Cl4	C20	1.774157
Cl5	C20	1.776719
Cl6	C20	1.763265
O7	C21	1.216751
O8	C22	1.217928
N9	C14	1.449132
N9	C16	1.447551
N9	C17	1.426759
N10	C13	1.454000
N10	C15	1.450943
N10	C18	1.424225
N11	C17	1.436296
N11	C21	1.346819
N11	H33	1.009008
N12	C18	1.440094
N12	C22	1.344131
N12	H34	1.008843
C13	C14	1.515871
C13	H24	1.095030
C13	H23	1.091143
C14	H27	1.100000
C14	H28	1.089977
C15	C16	1.518917
C15	H26	1.097233
C15	H25	1.090457
C16	H30	1.099371
C16	H29	1.089301
C17	C19	1.558243
C17	H31	1.091840
C18	C20	1.565245
C18	H32	1.091127
C21	H35	1.097277
C22	H36	1.097244

Solvation input


CPCM Dielectric	-0.04921217Eh
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	-3520.30160162	Eh
Nuclear Repulsion	3016.71051112	Eh
Electronic Energy	-6537.01211274	Eh
One Electron Energy	-10856.24293018	Eh
Two Electron Energy	4319.23081744	Eh
Potential Energy	-7033.41111186	Eh
Kinetic Energy	3513.10951024	Eh
Virial Ratio	2.00204722
Dispersion correction	-0.024698098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.03781	-2.51241	0.52539
y	-25.63018	26.23573	0.60555
z	-6.72004	3.69748	-3.02256
μ [Debye]			7.94839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30160162	Eh
Final Single Point Energy	-3520.32629972
CPCM Dielectric	-0.04921217	Eh
Nuclear Repulsion	3016.71051112	Eh
Dispersion correction	-0.024698098	Eh

Report data

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