nuarimol_CONF7_octanol

Title:	nuarimol_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212688
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12ClFN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
nuarimol_CONF7_octanol
Cl	-0.937262	0.395259	-2.183029
F	5.186690	-1.032050	-0.010944
O	-0.362017	0.050493	2.334763
N	-1.540109	-3.212482	-0.564953
N	-3.378950	-1.910237	0.127847
C	-0.266047	0.048223	0.925242
C	1.210488	-0.209650	0.643182
C	-0.724230	1.401029	0.362908
C	-1.164155	-1.072506	0.404360
C	1.865648	-1.206103	1.369616
C	1.941779	0.510289	-0.293237
C	-1.072228	1.631577	-0.970126
C	-0.790922	2.492962	1.227257
C	-0.714975	-2.253666	-0.165552
C	-2.543950	-0.961623	0.523347
C	3.203585	-1.491259	1.155207
C	3.284125	0.238799	-0.522577
C	-1.503015	2.876013	-1.408673
C	-1.210428	3.742679	0.801224
C	3.891103	-0.761781	0.204732
C	-1.579299	3.934382	-0.519835
C	-2.833220	-2.994932	-0.398870
H	1.333798	-1.782903	2.114734
H	1.490987	1.313955	-0.857130
H	-0.505704	2.366143	2.261961
H	-1.288052	0.100990	2.602742
H	0.340159	-2.434836	-0.330616
H	-3.002766	-0.067894	0.937404
H	3.700968	-2.267911	1.721325
H	3.843593	0.806980	-1.253969
H	-1.772280	3.016146	-2.446836
H	-1.249067	4.562861	1.505548
H	-1.916995	4.901926	-0.866459
H	-3.509843	-3.773971	-0.729634

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	1.737191
F2	C20	1.340935
O3	C6	1.412786
O3	H26	0.965351
N4	C14	1.326535
N4	C22	1.321759
N5	C15	1.324203
N5	C22	1.323562
C6	C8	1.535003
C6	C9	1.527727
C6	C7	1.525192
C7	C10	1.396374
C7	C11	1.389237
C8	C12	1.396866
C8	C13	1.394225
C9	C15	1.389348
C9	C14	1.386254
C10	C16	1.384688
C10	H23	1.082018
C11	C17	1.388595
C11	H24	1.080309
C12	C18	1.387992
C13	C19	1.385382
C13	H25	1.080761
C14	H27	1.083225
C15	H28	1.086603
C16	C20	1.381384
C16	H29	1.082159
C17	C20	1.377883
C17	H30	1.082020
C18	C21	1.384195
C18	H31	1.081630
C19	C21	1.384923
C19	H32	1.081787
C21	H33	1.081817
C22	H34	1.083571

Solvation input


CPCM Dielectric	-0.02462135Eh
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	-1399.88688356	Eh
Nuclear Repulsion	1910.80038572	Eh
Electronic Energy	-3310.68726927	Eh
One Electron Energy	-5712.73005286	Eh
Two Electron Energy	2402.04278359	Eh
Potential Energy	-2795.25766506	Eh
Kinetic Energy	1395.37078150	Eh
Virial Ratio	2.00323649
Dispersion correction	-0.019652132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.95859	5.46329	-0.49531
y	6.68245	-4.92408	1.75837
z	7.38862	-6.77270	0.61593
μ [Debye]			4.90019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88688356	Eh
Final Single Point Energy	-1399.90653569
CPCM Dielectric	-0.02462135	Eh
Nuclear Repulsion	1910.80038572	Eh
Dispersion correction	-0.019652132	Eh

Report data

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