triforine_RR_CONF19_octanol

Title:	triforine_RR_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432738
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_CONF19_octanol
Cl	3.556348	1.178741	-1.279361
Cl	2.833570	1.825588	1.431906
Cl	5.295601	0.443135	0.894448
Cl	-5.122479	0.282289	-1.066394
Cl	-3.738991	1.026680	1.339174
Cl	-2.719736	1.854150	-1.217332
O	4.232945	-3.029309	1.586637
O	-3.943922	-3.146158	-1.456983
N	1.472995	-0.583877	0.269412
N	-1.293667	-0.703841	-0.204519
N	3.549193	-1.760984	-0.178909
N	-3.353896	-1.795337	0.280181
C	-0.372289	-0.392703	-1.277964
C	0.973198	-1.043300	-1.011995
C	-0.799474	-0.319345	1.100505
C	0.563808	-0.943912	1.340440
C	2.863735	-0.741325	0.563120
C	-2.682815	-0.778186	-0.484313
C	3.603932	0.616836	0.401273
C	-3.517338	0.539730	-0.352643
C	4.180000	-2.805636	0.394787
C	-3.912444	-2.890017	-0.270251
H	-0.210275	0.684878	-1.400370
H	-0.772866	-0.774010	-2.218667
H	-0.712547	0.770002	1.207910
H	-1.468963	-0.672228	1.885522
H	1.643780	-0.754790	-1.820855
H	0.867036	-2.137501	-1.044785
H	0.453920	-2.035089	1.436828
H	0.948584	-0.568288	2.289162
H	2.981669	-0.993331	1.619289
H	-2.782945	-1.052621	-1.536558
H	3.597803	-1.695995	-1.184611
H	-3.387678	-1.720805	1.285537
H	4.650081	-3.455939	-0.355462
H	-4.353380	-3.546510	0.492404

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	1.772719
Cl2	C19	1.765430
Cl3	C19	1.770632
Cl4	C20	1.775442
Cl5	C20	1.774400
Cl6	C20	1.763960
O7	C21	1.213812
O8	C22	1.214468
N9	C16	1.450292
N9	C17	1.430109
N9	C14	1.450128
N10	C18	1.418994
N10	C15	1.447464
N10	C13	1.448457
N11	C21	1.348459
N11	H33	1.008971
N11	C17	1.435327
N12	C22	1.346579
N12	H34	1.008681
N12	C18	1.438540
C13	H23	1.096546
C13	H24	1.091228
C13	C14	1.518009
C14	H28	1.099828
C14	H27	1.089575
C15	H26	1.090410
C15	H25	1.098075
C15	C16	1.518615
C16	H29	1.100924
C16	H30	1.090513
C17	C19	1.555213
C17	H31	1.092203
C18	H32	1.092044
C18	C20	1.565461
C21	H35	1.098519
C22	H36	1.098658

Solvation input


CPCM Dielectric	-0.03864737Eh
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	-3520.31063388	Eh
Nuclear Repulsion	3001.83188435	Eh
Electronic Energy	-6522.14251822	Eh
One Electron Energy	-10826.62581526	Eh
Two Electron Energy	4304.48329704	Eh
Potential Energy	-7033.41970018	Eh
Kinetic Energy	3513.10906630	Eh
Virial Ratio	2.00204991
Dispersion correction	-0.024588496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92561	-0.87314	0.05247
y	-25.17734	25.19667	0.01933
z	0.32045	-0.31267	0.00778
μ [Debye]			0.14350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.31063388	Eh
Final Single Point Energy	-3520.33522237
CPCM Dielectric	-0.03864737	Eh
Nuclear Repulsion	3001.83188435	Eh
Dispersion correction	-0.024588496	Eh

Report data

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