nuarimol_CONF3_octanol

Title:	nuarimol_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435916
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H12ClFN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
nuarimol_CONF3_octanol
Cl	0.307951	0.882462	-2.041607
F	5.062307	-0.851097	0.095763
O	-0.686416	-0.187003	2.276140
N	-2.176731	-3.404382	0.421114
N	-2.993274	-1.958244	-1.250992
C	-0.472376	-0.084639	0.884500
C	1.015861	-0.327623	0.612638
C	-0.888965	1.307741	0.386020
C	-1.368881	-1.163641	0.298418
C	1.515015	-1.490489	0.040393
C	1.922273	0.651571	1.016904
C	-0.560538	1.823995	-0.869437
C	-1.653010	2.120710	1.220925
C	-1.409746	-2.427909	0.881774
C	-2.221325	-0.985997	-0.779769
C	2.878802	-1.677006	-0.135521
C	3.287149	0.485443	0.850168
C	-0.945253	3.098832	-1.259023
C	-2.050286	3.393389	0.842135
C	3.743267	-0.682783	0.271661
C	-1.688253	3.889832	-0.398808
C	-2.926320	-3.123252	-0.633594
H	0.854360	-2.270314	-0.311286
H	1.574716	1.581771	1.451687
H	-1.949080	1.752889	2.192951
H	-0.007840	0.311473	2.747493
H	-0.804175	-2.666428	1.748596
H	-2.313628	-0.031438	-1.282031
H	3.254834	-2.583754	-0.590418
H	3.980377	1.256042	1.160181
H	-0.667739	3.469810	-2.236275
H	-2.642181	3.992118	1.521358
H	-1.985478	4.883266	-0.706967
H	-3.549161	-3.921579	-1.019732

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	C12	1.736301
F2	C20	1.341319
O3	H26	0.964944
O3	C6	1.411720
N4	C14	1.324377
N4	C22	1.324132
N5	C22	1.320192
N5	C15	1.327863
C6	C7	1.532253
C6	C9	1.520348
C6	C8	1.536473
C7	C10	1.388840
C7	C11	1.394215
C8	C13	1.393467
C8	C12	1.396623
C9	C14	1.392964
C9	C15	1.385895
C10	C16	1.387678
C10	H23	1.080865
C11	C17	1.385022
C11	H24	1.084022
C12	C18	1.387441
C13	C19	1.386009
C13	H25	1.080641
C14	H27	1.083969
C15	H28	1.082576
C16	H29	1.081907
C16	C20	1.378977
C17	H30	1.081895
C17	C20	1.381110
C18	C21	1.384810
C18	H31	1.081508
C19	H32	1.081739
C19	C21	1.384725
C21	H33	1.081765
C22	H34	1.083679

Solvation input


CPCM Dielectric	-0.02401164Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1399.88739611	Eh
Nuclear Repulsion	1912.50850423	Eh
Electronic Energy	-3312.39590034	Eh
One Electron Energy	-5716.09112705	Eh
Two Electron Energy	2403.69522671	Eh
Potential Energy	-2795.25597724	Eh
Kinetic Energy	1395.36858113	Eh
Virial Ratio	2.00323844
Dispersion correction	-0.019680850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.06306	9.39357	0.33051
y	4.97206	-3.05758	1.91449
z	7.13211	-6.35209	0.78002
μ [Debye]			5.32136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88739611	Eh
Final Single Point Energy	-1399.90707696
CPCM Dielectric	-0.02401164	Eh
Nuclear Repulsion	1912.50850423	Eh
Dispersion correction	-0.019680850	Eh

Report data

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