SP_constrA23

Title:	SP_constrA23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484641
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H17FN
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
SP_constrA23
C	0.066501	-2.799601	-0.096638
C	1.433129	-2.542346	-0.324575
C	1.993073	-1.299052	-0.097149
C	1.227324	-0.249637	0.399486
C	-0.139999	-0.457493	0.593391
C	-0.688684	-1.691666	0.351662
H	2.073028	-3.346935	-0.658683
H	3.055420	-1.161872	-0.269685
H	-0.802044	0.335114	0.926010
C	1.846949	1.111482	0.664308
H	1.600685	1.470965	1.663083
H	2.934740	1.010572	0.605602
H	1.832569	1.843914	-1.376164
C	0.469175	3.052186	-0.301383
C	0.148831	3.774325	-1.483936
C	-0.172520	3.397423	0.920138
C	-0.768504	4.797653	-1.446144
H	0.638726	3.505102	-2.413477
C	-1.090041	4.418083	0.945433
H	0.060386	2.855762	1.827814
C	-1.383823	5.113720	-0.233589
H	-1.015367	5.351799	-2.342977
H	-1.585474	4.688684	1.869518
H	-2.109531	5.919712	-0.202896
C	1.412220	2.033523	-0.389493
N	-0.495856	-4.021057	-0.328638
C	-1.627057	-4.506875	0.464901
C	0.272820	-5.037836	-1.026734
H	-1.486675	-5.573601	0.643691
H	-1.665541	-4.010685	1.433356
H	-2.579579	-4.357767	-0.047738
H	-0.412022	-5.811537	-1.372218
H	0.761167	-4.611396	-1.904147
H	1.031546	-5.505787	-0.386062
F	-2.024056	-1.819011	0.503640

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.409187
C1	N26	1.364560
C1	C6	1.413788
C2	C3	1.382404
C2	H7	1.080954
C3	C4	1.390787
C3	H8	1.084974
C4	C10	1.518786
C4	C5	1.396558
C5	H9	1.084972
C5	C6	1.372105
C6	F35	1.350012
C10	H12	1.094038
C10	H11	1.089691
C10	C25	1.466167
H13	C25	1.089112
C14	C25	1.390961
C14	C15	1.422159
C14	C16	1.422348
C15	H18	1.084677
C15	C17	1.374821
C16	H20	1.082367
C16	C19	1.372673
C17	H22	1.082741
C17	C21	1.395996
C19	H23	1.082872
C19	C21	1.400111
C21	H24	1.084996
N26	C27	1.464698
N26	C28	1.453286
C27	H30	1.088848
C27	H29	1.090677
C27	H31	1.091939
C28	H34	1.097772
C28	H33	1.090957
C28	H32	1.089487

Total SCF energy

	Value	Units
Total Energy	-774.78954321313938	Eh
Nuclear Repulsion	1215.79877795737411	Eh
Electronic Energy	-1990.58832173257179	Eh
One Electron Energy	-3446.18031771911774	Eh
Two Electron Energy	1455.59199598654595	Eh
Potential Energy	-1546.17365201820530	Eh
Kinetic Energy	771.38410880506603	Eh
Virial Ratio	2.00441470645973

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.495976519	-3.758915495	0.737061024
y	-5.967564099	8.979711557	3.012147459
z	-1.742209820	1.325377558	-0.416832262
μ [Debye]			7.953041994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-774.78954321	Eh
Dispersion correction	-0.07761891	Eh
Final Single Point Energy	-774.86716212	Eh
Nuclear Repulsion	1215.79877796	Eh

Report data

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