triforine_RS_CONF1_water

Title:	triforine_RS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432714
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_RS_CONF1_water
Cl	5.286856	-0.116371	0.351051
Cl	3.692595	0.723398	-1.865779
Cl	3.617415	2.212306	0.597791
Cl	-4.124198	1.625658	-0.903025
Cl	-5.070953	-1.058159	-0.431288
Cl	-4.309847	0.601409	1.782475
O	3.139715	-2.919533	1.532957
O	-1.435849	-2.870006	-0.810553
N	1.315037	0.296236	0.588986
N	-1.560524	0.609387	0.554419
N	2.641662	-1.575105	-0.240137
N	-2.232969	-0.797488	-1.319572
C	-0.838765	0.215749	1.751047
C	0.453918	-0.515870	1.444764
C	-0.693087	1.342933	-0.346741
C	0.630212	0.649070	-0.648429
C	2.606225	-0.318034	0.470655
C	-2.478156	-0.355873	0.024664
C	3.722291	0.599468	-0.092514
C	-3.932233	0.184140	0.109873
C	2.868398	-2.759350	0.356770
C	-1.727897	-2.007523	-1.618810
H	-1.469518	-0.417292	2.374830
H	-0.622299	1.111963	2.338735
H	-1.195594	1.565218	-1.286725
H	-0.478660	2.312589	0.110699
H	0.219520	-1.490106	0.989614
H	0.973673	-0.716119	2.384148
H	1.226771	1.357811	-1.219767
H	0.458476	-0.225152	-1.292272
H	2.929071	-0.532301	1.490777
H	-2.477103	-1.247387	0.656200
H	2.388928	-1.599495	-1.216511
H	-2.405947	-0.170195	-2.091480
H	2.783594	-3.594621	-0.350136
H	-1.601636	-2.140667	-2.700669

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	1.776806
Cl2	C19	1.777838
Cl3	C19	1.757489
Cl4	C20	1.772227
Cl5	C20	1.769985
Cl6	C20	1.764739
O7	C21	1.217657
O8	C22	1.217558
N9	C17	1.434746
N9	C16	1.457626
N9	C14	1.460616
N10	C13	1.451828
N10	C15	1.450043
N10	C18	1.433323
N11	C17	1.444544
N11	H33	1.008849
N11	C21	1.345416
N12	C22	1.344926
N12	H34	1.009584
N12	C18	1.436005
C13	H24	1.093359
C13	H23	1.089814
C13	C14	1.516610
C14	H27	1.100563
C14	H28	1.092102
C15	H26	1.093372
C15	H25	1.088804
C15	C16	1.524330
C16	H29	1.088404
C16	H30	1.099223
C17	C19	1.550668
C17	H31	1.091233
C18	C20	1.553452
C18	H32	1.092537
C21	H35	1.097536
C22	H36	1.097309

Solvation input


CPCM Dielectric	-0.04600217Eh
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	-3520.30152850	Eh
Nuclear Repulsion	3035.94960287	Eh
Electronic Energy	-6556.25113137	Eh
One Electron Energy	-10894.79450213	Eh
Two Electron Energy	4338.54337077	Eh
Potential Energy	-7033.40643882	Eh
Kinetic Energy	3513.10491033	Eh
Virial Ratio	2.00204851
Dispersion correction	-0.026307799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.86520	-2.71489	-0.84969
y	-10.71871	12.09903	1.38031
z	0.73405	-3.37372	-2.63967
μ [Debye]			7.87346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.3015285	Eh
Final Single Point Energy	-3520.32783629
CPCM Dielectric	-0.04600217	Eh
Nuclear Repulsion	3035.94960287	Eh
Dispersion correction	-0.026307799	Eh

Report data

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