triforine_RR_CONF13_water

Title:	triforine_RR_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432733
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_CONF13_water
Cl	3.122251	-2.349489	0.256258
Cl	5.423156	-0.635908	0.369558
Cl	3.222923	-0.199855	2.174107
Cl	-5.258786	0.179111	-0.508075
Cl	-3.643209	1.301759	1.562863
Cl	-3.393854	2.277310	-1.135779
O	4.758844	1.597606	-2.330932
O	-3.386023	-2.948908	-1.056330
N	1.577722	0.133526	-0.452400
N	-1.259390	0.218630	-0.669403
N	3.533612	1.570879	-0.407712
N	-2.764157	-1.344340	0.439669
C	-0.574380	0.714298	0.517523
C	0.822286	1.197337	0.175718
C	-0.465805	-0.801649	-1.347975
C	0.921703	-0.294700	-1.671747
C	3.001674	0.241938	-0.526119
C	-2.603409	-0.253375	-0.493058
C	3.660866	-0.689787	0.529882
C	-3.648271	0.841679	-0.154499
C	4.379899	2.120167	-1.299172
C	-3.101187	-2.593873	0.073327
H	-0.497601	-0.044067	1.309617
H	-1.109647	1.567813	0.927859
H	-0.366685	-1.716044	-0.746437
H	-0.964515	-1.075972	-2.279440
H	1.285329	1.512878	1.109706
H	0.749000	2.085030	-0.468253
H	0.867444	0.514600	-2.414754
H	1.481280	-1.113411	-2.124375
H	3.341717	-0.147282	-1.487768
H	-2.919632	-0.629163	-1.467735
H	3.332967	2.112641	0.420139
H	-2.512342	-1.205925	1.406914
H	4.695555	3.125386	-0.993236
H	-3.096217	-3.284096	0.926686

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	1.766235
Cl2	C19	1.770388
Cl3	C19	1.770679
Cl4	C20	1.777012
Cl5	C20	1.777929
Cl6	C20	1.757463
O7	C21	1.217045
O8	C22	1.217911
N9	C17	1.429974
N9	C16	1.449326
N9	C14	1.448071
N10	C18	1.435365
N10	C13	1.457298
N10	C15	1.459865
N11	C17	1.436336
N11	H33	1.009506
N11	C21	1.346336
N12	C18	1.444308
N12	H34	1.009025
N12	C22	1.345038
C13	H24	1.087830
C13	H23	1.099284
C13	C14	1.516850
C14	H28	1.099122
C14	H27	1.089178
C15	H25	1.098995
C15	H26	1.091601
C15	C16	1.512284
C16	H30	1.090085
C16	H29	1.099986
C17	H31	1.091737
C17	C19	1.554922
C18	C20	1.550968
C18	H32	1.091425
C21	H35	1.097133
C22	H36	1.097567

Solvation input


CPCM Dielectric	-0.04781106Eh
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	-3520.30400541	Eh
Nuclear Repulsion	2999.03613280	Eh
Electronic Energy	-6519.34013821	Eh
One Electron Energy	-10820.65094847	Eh
Two Electron Energy	4301.31081026	Eh
Potential Energy	-7033.41095248	Eh
Kinetic Energy	3513.10694706	Eh
Virial Ratio	2.00204863
Dispersion correction	-0.024631325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.14746	-4.10227	0.04519
y	0.64256	0.79211	1.43468
z	-8.87612	11.51585	2.63973
μ [Debye]			7.63747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30400541	Eh
Final Single Point Energy	-3520.32863674
CPCM Dielectric	-0.04781106	Eh
Nuclear Repulsion	2999.0361328	Eh
Dispersion correction	-0.024631325	Eh

Report data

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