triforine_RS_CONF21_water

Title:	triforine_RS_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213134
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_CONF21_water
Cl	3.781196	-0.691915	-1.555505
Cl	3.228236	2.034843	-0.804313
Cl	5.455601	0.649905	0.359372
Cl	-3.856309	1.920369	0.565018
Cl	-5.265966	-0.377745	-0.376545
Cl	-3.706212	-0.553057	2.032669
O	4.134848	-0.313109	3.496582
O	-2.991571	-1.406745	-3.059632
N	1.513141	-0.059958	0.516559
N	-1.309445	-0.363157	0.233844
N	3.399107	-1.204949	1.531281
N	-2.598610	0.377919	-1.695992
C	-0.718758	0.920315	0.588171
C	0.593333	0.723203	1.319097
C	-0.365711	-1.176783	-0.526008
C	0.936778	-1.358377	0.224625
C	2.877234	-0.000883	0.947483
C	-2.576569	-0.333546	-0.439463
C	3.791752	0.467962	-0.217819
C	-3.770583	0.150382	0.423979
C	3.994236	-1.254412	2.737791
C	-2.763422	-0.222916	-2.888396
H	-1.376551	1.464265	1.262262
H	-0.538690	1.557451	-0.289477
H	-0.804429	-2.162015	-0.694476
H	-0.144949	-0.742807	-1.511222
H	0.403326	0.256847	2.297205
H	1.018843	1.708976	1.507742
H	1.595312	-1.947303	-0.413006
H	0.754913	-1.944182	1.136275
H	2.977107	0.780573	1.702886
H	-2.819620	-1.372713	-0.667553
H	3.376028	-2.063016	1.000502
H	-2.376806	1.362221	-1.709075
H	4.344121	-2.266485	2.976671
H	-2.671711	0.488808	-3.718890

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	1.770545
Cl2	C19	1.765401
Cl3	C19	1.770493
Cl4	C20	1.777666
Cl5	C20	1.776493
Cl6	C20	1.756944
O7	C21	1.217205
O8	C22	1.217713
N9	C14	1.450329
N9	C16	1.450280
N9	C17	1.431759
N10	C15	1.459451
N10	C13	1.456626
N10	C18	1.435208
N11	C17	1.436296
N11	C21	1.346214
N11	H33	1.009226
N12	C18	1.444138
N12	C22	1.345360
N12	H34	1.009068
C13	C14	1.514823
C13	H24	1.099378
C13	H23	1.087645
C14	H27	1.100130
C14	H28	1.090135
C15	C16	1.514234
C15	H26	1.098962
C15	H25	1.091575
C16	H30	1.098794
C16	H29	1.089529
C17	C19	1.553733
C17	H31	1.091459
C18	C20	1.550931
C18	H32	1.091314
C21	H35	1.097167
C22	H36	1.097580

Solvation input


CPCM Dielectric	-0.04723983Eh
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	-3520.30448182	Eh
Nuclear Repulsion	2992.50290728	Eh
Electronic Energy	-6512.80738910	Eh
One Electron Energy	-10807.68727097	Eh
Two Electron Energy	4294.87988187	Eh
Potential Energy	-7033.41617087	Eh
Kinetic Energy	3513.11168906	Eh
Virial Ratio	2.00204741
Dispersion correction	-0.024514601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.45868	-3.24296	0.21572
y	-8.97586	9.03487	0.05901
z	1.80189	-2.34290	-0.54101
μ [Debye]			1.48801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30448182	Eh
Final Single Point Energy	-3520.32899642
CPCM Dielectric	-0.04723983	Eh
Nuclear Repulsion	2992.50290728	Eh
Dispersion correction	-0.024514601	Eh

Report data

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