triforine_RS_CONF4_octanol

Title:	triforine_RS_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213141
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_CONF4_octanol
Cl	4.162600	-1.159442	-1.282360
Cl	3.428040	1.612005	-1.564010
Cl	5.352157	0.807467	0.419198
Cl	-4.161923	1.150854	1.287549
Cl	-5.349178	-0.817505	-0.413929
Cl	-3.417353	-1.618517	1.563802
O	3.218634	0.315330	3.478418
O	-3.218203	-0.312745	-3.478438
N	1.403740	0.231630	0.139526
N	-1.402404	-0.229285	-0.142351
N	3.057702	-0.877870	1.544368
N	-3.063169	0.877023	-1.541859
C	-0.897792	0.997541	0.450776
C	0.444508	0.743409	1.106438
C	-0.443673	-0.740419	-1.109795
C	0.898624	-0.994778	-0.454504
C	2.733293	0.219679	0.667381
C	-2.732879	-0.220819	-0.667260
C	3.846574	0.356465	-0.407224
C	-3.843098	-0.362829	0.409800
C	3.251192	-0.735381	2.870303
C	-3.255940	0.736482	-2.868215
H	-1.571116	1.357408	1.225724
H	-0.784224	1.800872	-0.292375
H	-0.808050	-1.685793	-1.514967
H	-0.303694	-0.050166	-1.955334
H	0.304283	0.053638	1.952251
H	0.808507	1.689163	1.511389
H	1.571851	-1.353756	-1.229915
H	0.785300	-1.798819	0.287920
H	2.836791	1.129935	1.260708
H	-2.834566	-1.130526	-1.261863
H	3.083797	-1.816716	1.175209
H	-3.091657	1.815152	-1.171272
H	3.449687	-1.699461	3.358468
H	-3.454802	1.701298	-3.354937

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	1.778682
Cl2	C19	1.757756
Cl3	C19	1.775713
Cl4	C20	1.778575
Cl5	C20	1.775820
Cl6	C20	1.757763
O7	C21	1.214437
O8	C22	1.214361
N9	C14	1.454979
N9	C16	1.453303
N9	C17	1.430554
N10	C15	1.454775
N10	C13	1.453112
N10	C18	1.430302
N11	C17	1.441860
N11	C21	1.347533
N11	H33	1.009154
N12	C18	1.441968
N12	C22	1.347640
N12	H34	1.009075
C13	C14	1.515337
C13	H24	1.100233
C13	H23	1.087848
C14	H27	1.100385
C14	H28	1.091298
C15	C16	1.515212
C15	H26	1.100445
C15	H25	1.091177
C16	H30	1.100235
C16	H29	1.087824
C17	C19	1.553345
C17	H31	1.091474
C18	C20	1.553323
C18	H32	1.091540
C21	H35	1.098706
C22	H36	1.098779

Solvation input


CPCM Dielectric	-0.03708781Eh
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	-3520.31258509	Eh
Nuclear Repulsion	2981.79061561	Eh
Electronic Energy	-6502.10320070	Eh
One Electron Energy	-10786.47849563	Eh
Two Electron Energy	4284.37529493	Eh
Potential Energy	-7033.42286165	Eh
Kinetic Energy	3513.11027657	Eh
Virial Ratio	2.00205012
Dispersion correction	-0.024535980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03210	0.02621	-0.00588
y	0.05499	-0.06489	-0.00990
z	-0.02600	0.02593	-0.00007
μ [Debye]			0.02927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.31258509	Eh
Final Single Point Energy	-3520.33712107
CPCM Dielectric	-0.03708781	Eh
Nuclear Repulsion	2981.79061561	Eh
Dispersion correction	-0.024535980	Eh

Report data

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