triforine_RR_CONF1_octanol

Title:	triforine_RR_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432740
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_CONF1_octanol
Cl	4.249694	0.904807	-1.498641
Cl	4.104403	1.719966	1.259391
Cl	4.959554	-0.941886	0.598576
Cl	-5.238664	-0.494078	-0.492985
Cl	-3.947360	1.167398	1.469710
Cl	-3.736408	1.810370	-1.328448
O	1.377766	-2.677281	1.008463
O	-1.730714	-3.053230	-0.855014
N	1.490321	0.972286	-0.008094
N	-1.332348	0.401159	-0.211136
N	2.237475	-1.286865	-0.580675
N	-2.622271	-1.516350	0.570760
C	-0.453992	0.192580	-1.360473
C	0.797413	1.055227	-1.282285
C	-0.637035	0.328854	1.066341
C	0.558780	1.263518	1.066802
C	2.390971	-0.117565	0.239933
C	-2.533575	-0.385378	-0.314363
C	3.861518	0.371369	0.147851
C	-3.801332	0.488088	-0.163061
C	1.734381	-2.454735	-0.131307
C	-2.162682	-2.738415	0.236331
H	-0.995143	0.473913	-2.266807
H	-0.178470	-0.861652	-1.473597
H	-1.304818	0.631378	1.873407
H	-0.293054	-0.687692	1.303013
H	0.521241	2.103024	-1.431099
H	1.456646	0.800727	-2.111975
H	1.067645	1.202989	2.029336
H	0.221138	2.297849	0.955491
H	2.275596	-0.446931	1.275257
H	-2.601092	-0.776734	-1.332469
H	2.475085	-1.241551	-1.560833
H	-2.866556	-1.372803	1.539969
H	1.679093	-3.206884	-0.929731
H	-2.240203	-3.445962	1.073072

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	1.773745
Cl2	C19	1.764434
Cl3	C19	1.770162
Cl4	C20	1.771842
Cl5	C20	1.774465
Cl6	C20	1.763738
O7	C21	1.214815
O8	C22	1.215211
N9	C16	1.451891
N9	C14	1.452778
N9	C17	1.435431
N10	C18	1.439529
N10	C13	1.461503
N10	C15	1.456240
N11	C17	1.436740
N11	H33	1.009565
N11	C21	1.348687
N12	C18	1.438891
N12	C22	1.347779
N12	H34	1.009776
C13	H23	1.092444
C13	H24	1.095497
C13	C14	1.521936
C14	H28	1.089837
C14	H27	1.093753
C15	H25	1.090326
C15	H26	1.098955
C15	C16	1.517752
C16	H30	1.093724
C16	H29	1.090449
C17	C19	1.552432
C17	H31	1.092561
C18	C20	1.546946
C18	H32	1.092821
C21	H35	1.098301
C22	H36	1.098530

Solvation input


CPCM Dielectric	-0.03301995Eh
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	-3520.30927533	Eh
Nuclear Repulsion	3059.58725114	Eh
Electronic Energy	-6579.89652647	Eh
One Electron Energy	-10942.80140765	Eh
Two Electron Energy	4362.90488118	Eh
Potential Energy	-7033.41345773	Eh
Kinetic Energy	3513.10418240	Eh
Virial Ratio	2.00205092
Dispersion correction	-0.027264383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28149	1.11054	-0.17095
y	-10.02334	10.67868	0.65533
z	-0.91247	0.80155	-0.11092
μ [Debye]			1.74440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3520.30927533	Eh
Final Single Point Energy	-3520.33653972
CPCM Dielectric	-0.03301995	Eh
Nuclear Repulsion	3059.58725114	Eh
Dispersion correction	-0.027264383	Eh

Report data

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