triforine_RR_CONF8_octanol

Title:	triforine_RR_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432735
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_CONF8_octanol
Cl	3.014615	2.266709	0.154562
Cl	5.267679	0.611436	0.830818
Cl	3.949611	0.280630	-1.700834
Cl	-5.294446	0.116298	-1.035776
Cl	-4.082002	1.069655	1.371296
Cl	-3.105475	1.980019	-1.182131
O	3.757083	-2.152277	2.707017
O	-3.630449	-3.180381	-1.324491
N	1.365831	-0.350676	0.362781
N	-1.398082	-0.270506	-0.221449
N	3.320746	-1.700591	0.517343
N	-3.275235	-1.703465	0.373793
C	-0.922475	-0.116638	1.144264
C	0.469191	0.489235	1.127173
C	-0.503760	-1.143846	-0.966816
C	0.904577	-0.576600	-0.988967
C	2.742411	-0.396389	0.702843
C	-2.772020	-0.610821	-0.420545
C	3.690284	0.643048	0.016658
C	-3.746469	0.594936	-0.309023
C	3.765351	-2.464414	1.533316
C	-3.636755	-2.893832	-0.144345
H	-0.894813	-1.075732	1.683104
H	-1.566452	0.559035	1.702781
H	-0.475896	-2.159778	-0.543617
H	-0.853477	-1.226211	-1.997348
H	0.831179	0.569365	2.153361
H	0.394020	1.506088	0.723324
H	0.908963	0.343228	-1.588747
H	1.541198	-1.300494	-1.498093
H	2.817376	-0.162942	1.767037
H	-2.866525	-0.917147	-1.463715
H	3.370750	-2.095724	-0.409503
H	-3.302760	-1.614076	1.378817
H	4.150218	-3.429698	1.176946
H	-3.949163	-3.599363	0.637977

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	1.764035
Cl2	C19	1.775396
Cl3	C19	1.774366
Cl4	C20	1.775809
Cl5	C20	1.778036
Cl6	C20	1.758308
O7	C21	1.214525
O8	C22	1.214452
N9	C14	1.446965
N9	C17	1.418698
N9	C16	1.446036
N10	C13	1.454321
N10	C18	1.429391
N10	C15	1.455372
N11	C17	1.438688
N11	H33	1.008798
N11	C21	1.346588
N12	C22	1.347641
N12	H34	1.009367
N12	C18	1.441551
C13	H24	1.087742
C13	H23	1.100443
C13	C14	1.517929
C14	H28	1.096693
C14	H27	1.091109
C15	H25	1.100905
C15	H26	1.091367
C15	C16	1.518444
C16	H30	1.090192
C16	H29	1.098107
C17	C19	1.565165
C17	H31	1.092074
C18	H32	1.091316
C18	C20	1.554297
C21	H35	1.098588
C22	H36	1.098818

Solvation input


CPCM Dielectric	-0.03789195Eh
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	-3520.31004723	Eh
Nuclear Repulsion	2986.73193043	Eh
Electronic Energy	-6507.04197766	Eh
One Electron Energy	-10796.38766762	Eh
Two Electron Energy	4289.34568996	Eh
Potential Energy	-7033.41382372	Eh
Kinetic Energy	3513.10377649	Eh
Virial Ratio	2.00205125
Dispersion correction	-0.024473044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51430	-0.50117	0.01313
y	-22.17320	21.74653	-0.42667
z	5.55233	-5.44719	0.10514
μ [Debye]			1.11744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.31004723	Eh
Final Single Point Energy	-3520.33452027
CPCM Dielectric	-0.03789195	Eh
Nuclear Repulsion	2986.73193043	Eh
Dispersion correction	-0.024473044	Eh

Report data

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