constrB23

Title:	constrB23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484739
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H17FN
Calculation type:	Geometry optimization Restricted
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
constrB23
C	-0.194826	-2.868432	-0.063400
C	1.134684	-2.335185	0.144161
C	1.461411	-1.071022	-0.170279
C	0.497801	-0.167906	-0.746014
C	-0.817405	-0.696130	-0.990292
C	-1.140441	-1.970808	-0.682621
H	2.481820	-0.742982	-0.006445
H	-1.577298	-0.055392	-1.418336
H	-2.148236	-2.315797	-0.857310
C	0.863677	1.110589	-1.033156
H	1.885333	1.397560	-0.791071
H	0.544105	2.630645	-2.448300
H	-0.948693	1.853794	-1.923751
C	-0.128754	3.279696	-0.517758
C	-0.925771	3.047472	0.599561
C	0.536779	4.494491	-0.645232
C	-1.070474	4.029382	1.569913
H	-1.445185	2.099777	0.709604
C	0.394388	5.476264	0.326520
H	1.157553	4.682419	-1.515463
C	-0.410533	5.245465	1.433771
H	-1.700957	3.847471	2.432730
H	0.907823	6.424188	0.214226
H	-0.525918	6.012381	2.190866
C	0.025275	2.205141	-1.584528
N	-0.549868	-4.094821	0.273372
C	0.232241	-4.981465	1.155550
C	-1.836009	-4.652918	-0.168235
H	-0.474049	-5.640233	1.657170
H	0.936610	-5.579901	0.576623
H	0.764566	-4.408522	1.906639
H	-1.768604	-5.736637	-0.107876
H	-2.650617	-4.310923	0.474870
H	-2.037806	-4.382743	-1.202953
F	2.091340	-3.154772	0.610718

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	1.447422
C1	N26	1.320417
C1	C6	1.443382
C2	C3	1.343031
C2	F35	1.343350
C3	H7	1.084291
C3	C4	1.440706
C4	C10	1.360465
C4	C5	1.438214
C5	H8	1.082222
C5	C6	1.350488
C6	H9	1.079437
C10	C25	1.484915
C10	H11	1.088457
H12	C25	1.093773
H13	C25	1.089555
C14	C16	1.391011
C14	C25	1.521970
C14	C15	1.391965
C15	H18	1.086290
C15	C17	1.388045
C16	C19	1.388688
C16	H20	1.085348
C17	C21	1.390293
C17	H22	1.083999
C19	H23	1.083875
C19	C21	1.388226
C21	H24	1.083820
N26	C28	1.469914
N26	C27	1.475151
C27	H30	1.090604
C27	H31	1.084328
C27	H29	1.088321
C28	H32	1.087490
C28	H34	1.088282
C28	H33	1.092763

Restrictions in the Geometry Optimization

Total SCF energy

	Value	Units
Total Energy	-774.79162311460323	Eh
Nuclear Repulsion	1201.44916112921624	Eh
Electronic Energy	-1976.24076370659509	Eh
One Electron Energy	-3416.78236616757022	Eh
Two Electron Energy	1440.54160246097513	Eh
Potential Energy	-1546.02618109667219	Eh
Kinetic Energy	771.23455798206896	Eh
Virial Ratio	2.00461217031281

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-8.679656118	7.989576521	-0.690079597
y	-1.081726745	-1.507852901	-2.589579646
z	-0.594598877	0.210568137	-0.384030740
μ [Debye]			6.881474935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-774.79162311	Eh
Dispersion correction	-0.07734275	Eh
Final Single Point Energy	-774.87013476	Eh
Nuclear Repulsion	1201.44916113	Eh

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