triforine_RS_CONF23_water

Title:	triforine_RS_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213133
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_CONF23_water
Cl	3.980324	-1.732027	-0.568461
Cl	3.368039	0.705210	-1.958346
Cl	5.357112	0.692958	0.114815
Cl	-3.979655	1.733700	0.563653
Cl	-5.357335	-0.693271	-0.109909
Cl	-3.364251	-0.699375	1.959733
O	3.595438	1.643933	3.098759
O	-3.603600	-1.650869	-3.094644
N	1.345550	0.183617	0.363001
N	-1.346229	-0.185773	-0.366997
N	3.096072	-0.239919	1.916816
N	-3.099787	0.235418	-1.918452
C	-0.621637	-1.234636	0.326300
C	0.862253	-1.139520	0.017817
C	-0.862587	1.137450	-0.022444
C	0.621336	1.232297	-0.330803
C	2.715074	0.397172	0.683408
C	-2.716562	-0.399106	-0.684381
C	3.791007	0.021964	-0.388459
C	-3.790318	-0.020818	0.388593
C	3.493258	0.433530	3.010159
C	-3.500663	-0.440325	-3.009043
H	-0.985774	-2.207498	-0.007769
H	-0.749107	-1.192339	1.413619
H	-1.366038	1.896967	-0.621064
H	-1.035047	1.383026	1.033261
H	1.034752	-1.384493	-1.038018
H	1.365804	-1.899305	0.615984
H	0.985513	2.205292	0.002807
H	0.749053	1.189406	-1.418078
H	2.842481	1.471804	0.824892
H	-2.844938	-1.473935	-0.823279
H	3.046953	-1.245063	1.990365
H	-3.048854	1.240255	-1.994913
H	3.729765	-0.243805	3.840333
H	-3.735643	0.235027	-3.841254

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	1.773338
Cl2	C19	1.763596
Cl3	C19	1.776570
Cl4	C20	1.773366
Cl5	C20	1.776581
Cl6	C20	1.763648
O7	C21	1.217935
O8	C22	1.217925
N9	C16	1.451062
N9	C14	1.450317
N9	C17	1.422625
N10	C13	1.451140
N10	C15	1.450360
N10	C18	1.422693
N11	C17	1.439562
N11	C21	1.344131
N11	H33	1.009028
N12	C18	1.439588
N12	C22	1.344142
N12	H34	1.009028
C13	C14	1.518597
C13	H24	1.095582
C13	H23	1.091173
C14	H27	1.097522
C14	H28	1.090248
C15	C16	1.518588
C15	H26	1.097526
C15	H25	1.090264
C16	H30	1.095590
C16	H29	1.091164
C17	C19	1.564389
C17	H31	1.091368
C18	C20	1.564393
C18	H32	1.091343
C21	H35	1.097227
C22	H36	1.097220

Solvation input


CPCM Dielectric	-0.04896411Eh
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	-3520.30239948	Eh
Nuclear Repulsion	2988.15827243	Eh
Electronic Energy	-6508.46067191	Eh
One Electron Energy	-10799.11629291	Eh
Two Electron Energy	4290.65562101	Eh
Potential Energy	-7033.40142064	Eh
Kinetic Energy	3513.09902116	Eh
Virial Ratio	2.00205043
Dispersion correction	-0.024316750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01434	0.01814	0.00380
y	-0.03154	0.03126	-0.00028
z	-0.02258	0.01668	-0.00590
μ [Debye]			0.01786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30239948	Eh
Final Single Point Energy	-3520.32671623
CPCM Dielectric	-0.04896411	Eh
Nuclear Repulsion	2988.15827243	Eh
Dispersion correction	-0.024316750	Eh

Report data

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