nuarimol_CONF14_octanol

Title:	nuarimol_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435920
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_CONF14_octanol
Cl	-0.311353	0.590482	-2.203162
F	5.117770	-0.701764	0.057008
O	-0.548839	-0.168115	2.290328
N	-1.876772	-3.485528	0.222632
N	-3.301620	-1.903573	-0.790018
C	-0.425849	-0.083853	0.886206
C	1.065324	-0.295719	0.619169
C	-0.791323	1.323297	0.390682
C	-1.322284	-1.167928	0.309471
C	1.566385	-1.196271	-0.311615
C	1.969555	0.472657	1.352245
C	-0.733408	1.713008	-0.949654
C	-1.142417	2.306438	1.313566
C	-1.082379	-2.503776	0.619274
C	-2.492701	-0.928339	-0.393206
C	2.933380	-1.342285	-0.507240
C	3.335748	0.343281	1.170337
C	-1.017838	3.009853	-1.350183
C	-1.429064	3.607026	0.928173
C	3.795160	-0.569115	0.239886
C	-1.366837	3.962827	-0.408068
C	-2.946115	-3.136253	-0.476624
H	0.903532	-1.802188	-0.912927
H	1.616899	1.194618	2.077206
H	-1.181776	2.062687	2.365473
H	-1.483597	-0.153124	2.531243
H	-0.222400	-2.793187	1.213956
H	-2.812493	0.078773	-0.634946
H	3.313169	-2.047778	-1.234326
H	4.029669	0.943753	1.743721
H	-0.963884	3.272830	-2.397969
H	-1.696186	4.339000	1.678560
H	-1.585873	4.973939	-0.724012
H	-3.595008	-3.936443	-0.812677

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	1.734785
F2	C20	1.341766
O3	C6	1.412015
O3	H26	0.965421
N4	C14	1.323715
N4	C22	1.324555
N5	C22	1.320644
N5	C15	1.327739
C6	C8	1.535964
C6	C7	1.529638
C6	C9	1.520341
C7	C10	1.388674
C7	C11	1.394789
C8	C12	1.397043
C8	C13	1.393394
C9	C14	1.392129
C9	C15	1.386014
C10	C16	1.388620
C10	H23	1.080780
C11	C17	1.384309
C11	H24	1.082203
C12	C18	1.386770
C13	C19	1.386443
C13	H25	1.080496
C14	H27	1.084882
C15	H28	1.083965
C16	H29	1.081949
C16	C20	1.377916
C17	H30	1.082064
C17	C20	1.381762
C18	H31	1.081630
C18	C21	1.384753
C19	H32	1.081767
C19	C21	1.384199
C21	H33	1.081732
C22	H34	1.083650

Solvation input


CPCM Dielectric	-0.02488018Eh
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	-1399.88778176	Eh
Nuclear Repulsion	1911.29317017	Eh
Electronic Energy	-3311.18095193	Eh
One Electron Energy	-5713.72088761	Eh
Two Electron Energy	2402.53993569	Eh
Potential Energy	-2795.25879814	Eh
Kinetic Energy	1395.37101638	Eh
Virial Ratio	2.00323696
Dispersion correction	-0.019527359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.81538	7.14112	-0.67426
y	5.52628	-3.84763	1.67865
z	7.58799	-6.95636	0.63163
μ [Debye]			4.87035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88778176	Eh
Final Single Point Energy	-1399.90730912
CPCM Dielectric	-0.02488018	Eh
Nuclear Repulsion	1911.29317017	Eh
Dispersion correction	-0.019527359	Eh

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