triforine_RS_CONF7_water

Title:	triforine_RS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432707
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_CONF7_water
Cl	5.349520	-0.124461	0.530060
Cl	3.739522	1.758110	-0.938974
Cl	3.500374	1.568002	1.923903
Cl	-4.024537	1.016739	-1.472942
Cl	-4.999573	-1.266221	-0.011838
Cl	-4.287878	1.130927	1.393853
O	1.861227	-3.103867	-0.086141
O	-1.691735	-3.180735	0.502158
N	1.348611	0.184401	0.346200
N	-1.496539	0.649896	0.370728
N	2.927555	-1.242584	-0.845229
N	-2.130695	-1.383148	-0.828620
C	-0.702409	0.614433	1.588408
C	0.526820	-0.264698	1.462143
C	-0.662350	1.044004	-0.753752
C	0.612446	0.223245	-0.906189
C	2.650776	-0.427151	0.308539
C	-2.418920	-0.436747	0.214092
C	3.757484	0.645921	0.442091
C	-3.866403	0.093469	0.030826
C	2.456317	-2.497280	-0.958392
C	-1.757258	-2.654871	-0.593759
H	-1.316925	0.274434	2.421924
H	-0.392527	1.635742	1.825404
H	-1.218519	1.009499	-1.689556
H	-0.392522	2.093251	-0.609491
H	0.228517	-1.317579	1.358580
H	1.101819	-0.186757	2.386054
H	1.212020	0.698314	-1.682928
H	0.361416	-0.779894	-1.272298
H	2.772357	-1.061800	1.190967
H	-2.456946	-1.004569	1.145844
H	3.285220	-0.813603	-1.686584
H	-2.109682	-1.073593	-1.789170
H	2.681962	-2.934366	-1.939498
H	-1.514623	-3.186907	-1.522424

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	1.770821
Cl2	C19	1.773310
Cl3	C19	1.764116
Cl4	C20	1.771652
Cl5	C20	1.770495
Cl6	C20	1.764030
O7	C21	1.217745
O8	C22	1.217317
N9	C14	1.456832
N9	C16	1.453247
N9	C17	1.439114
N10	C13	1.454182
N10	C15	1.454527
N10	C18	1.433916
N11	C17	1.439694
N11	H33	1.009865
N11	C21	1.345040
N12	C22	1.346066
N12	H34	1.009417
N12	C18	1.437358
C13	H23	1.089944
C13	H24	1.093282
C13	C14	1.516515
C14	H27	1.099213
C14	H28	1.091013
C15	H26	1.092949
C15	H25	1.089148
C15	C16	1.523807
C16	H29	1.090185
C16	H30	1.096968
C17	H31	1.093728
C17	C19	1.547295
C18	C20	1.552392
C18	H32	1.091801
C21	H35	1.097510
C22	H36	1.097430

Solvation input


CPCM Dielectric	-0.04925405Eh
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	-3520.30052612	Eh
Nuclear Repulsion	3054.31837021	Eh
Electronic Energy	-6574.61889633	Eh
One Electron Energy	-10932.19547489	Eh
Two Electron Energy	4357.57657856	Eh
Potential Energy	-7033.41298208	Eh
Kinetic Energy	3513.11245596	Eh
Virial Ratio	2.00204607
Dispersion correction	-0.026997990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.13073	-2.12047	1.01026
y	-11.44783	12.91947	1.47164
z	-4.27069	1.55911	-2.71158
μ [Debye]			8.25165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30052612	Eh
Final Single Point Energy	-3520.32752411
CPCM Dielectric	-0.04925405	Eh
Nuclear Repulsion	3054.31837021	Eh
Dispersion correction	-0.026997990	Eh

Report data

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