triforine_RR_CONF15_octanol

Title:	triforine_RR_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432739
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_CONF15_octanol
Cl	3.701876	-0.678774	2.029553
Cl	3.417012	-2.136908	-0.431629
Cl	5.424832	-0.089425	-0.192648
Cl	-5.379952	-0.022329	-0.687879
Cl	-3.848371	1.209650	1.406812
Cl	-3.311908	1.869455	-1.339395
O	3.766566	2.894312	-1.510770
O	-3.707254	-3.249800	-0.889589
N	1.393896	0.188510	-0.269673
N	-1.364442	-0.293164	-0.316075
N	3.068922	1.766827	0.341837
N	-3.119927	-1.622213	0.592392
C	-0.652097	-0.011737	-1.546010
C	0.788567	-0.472278	-1.407753
C	-0.769035	0.342463	0.838730
C	0.691777	-0.065966	0.968850
C	2.773766	0.512507	-0.298086
C	-2.744183	-0.616892	-0.366093
C	3.773123	-0.554068	0.260750
C	-3.764456	0.563164	-0.243782
C	3.520248	2.847936	-0.322335
C	-3.544917	-2.852436	0.246536
H	-0.657883	1.054982	-1.802227
H	-1.121506	-0.551025	-2.370542
H	-0.828949	1.438166	0.783196
H	-1.276228	0.035551	1.753414
H	1.335146	-0.210463	-2.315134
H	0.802069	-1.565612	-1.316614
H	0.741384	-1.124051	1.260730
H	1.121893	0.515334	1.784654
H	3.056623	0.617718	-1.347424
H	-2.938397	-1.034488	-1.355946
H	2.880771	1.879264	1.326377
H	-3.005453	-1.436760	1.577303
H	3.645176	3.711380	0.345313
H	-3.737947	-3.477791	1.128904

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	1.774624
Cl2	C19	1.763969
Cl3	C19	1.774713
Cl4	C20	1.774782
Cl5	C20	1.774668
Cl6	C20	1.763963
O7	C21	1.214579
O8	C22	1.214509
N9	C16	1.446260
N9	C17	1.417682
N9	C14	1.448548
N10	C18	1.418093
N10	C13	1.448923
N10	C15	1.446411
N11	H33	1.008644
N11	C21	1.346706
N11	C17	1.438728
N12	H34	1.008735
N12	C22	1.346730
N12	C18	1.438940
C13	H23	1.097073
C13	H24	1.091343
C13	C14	1.518791
C14	H27	1.091163
C14	H28	1.097209
C15	C16	1.522405
C15	H25	1.098744
C15	H26	1.089994
C16	H29	1.098726
C16	H30	1.090159
C17	H31	1.091873
C17	C19	1.564798
C18	H32	1.091748
C18	C20	1.564752
C21	H35	1.098588
C22	H36	1.098591

Solvation input


CPCM Dielectric	-0.03959152Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3520.30818088	Eh
Nuclear Repulsion	2989.24569535	Eh
Electronic Energy	-6509.55387623	Eh
One Electron Energy	-10801.33637753	Eh
Two Electron Energy	4291.78250130	Eh
Potential Energy	-7033.41043310	Eh
Kinetic Energy	3513.10225223	Eh
Virial Ratio	2.00205116
Dispersion correction	-0.024446967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00787	-0.09066	-0.09853
y	-0.30489	0.74180	0.43691
z	-1.26239	4.19331	2.93093
μ [Debye]			7.53630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30818088	Eh
Final Single Point Energy	-3520.33262784
CPCM Dielectric	-0.03959152	Eh
Nuclear Repulsion	2989.24569535	Eh
Dispersion correction	-0.024446967	Eh

Report data

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