SP_constrA20

Title:	SP_constrA20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484638
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H10F6NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
SP_constrA20
C	-0.325423	-1.931254	0.035563
C	1.061699	-1.946267	0.107224
C	1.726441	-0.779285	0.454798
C	1.019451	0.379829	0.743379
C	-0.365562	0.376912	0.663404
C	-1.050199	-0.776890	0.309992
H	2.808165	-0.790697	0.508403
H	-0.933655	1.271296	0.890092
C	1.760677	1.653579	1.133492
H	1.340880	2.080938	2.042388
H	2.809436	1.406755	1.327088
H	2.250159	2.245841	-0.899984
C	1.062683	3.795695	-0.109291
C	1.132351	4.495271	-1.353207
C	0.316236	4.362570	0.969003
C	0.488249	5.696822	-1.510166
H	1.699684	4.060423	-2.169199
C	-0.323237	5.561330	0.798290
H	0.255440	3.847547	1.919133
C	-0.235615	6.222428	-0.436321
H	0.535239	6.232589	-2.449815
H	-0.893452	6.002172	1.606382
H	-0.746769	7.171874	-0.559813
C	1.721906	2.587483	-0.010412
C	1.886207	-3.198557	-0.168648
F	3.150497	-2.859899	-0.479237
F	1.391347	-3.895795	-1.195931
F	1.931841	-3.990064	0.904973
C	-2.569893	-0.716322	0.221531
F	-3.035148	0.310151	0.959964
F	-3.140751	-1.832427	0.677676
F	-2.969573	-0.512806	-1.038440
N	-1.049851	-3.167619	-0.348088
O	-1.584572	-3.151621	-1.431556
O	-1.034741	-4.065901	0.458023

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	N33	1.483436
C1	C6	1.390384
C1	C2	1.389053
C2	C3	1.387277
C2	C25	1.524516
C3	C4	1.388041
C3	H7	1.083112
C4	C9	1.524481
C4	C5	1.387323
C5	H8	1.083531
C5	C6	1.387403
C6	C29	1.523471
C9	H11	1.094668
C9	C24	1.477226
C9	H10	1.088557
H12	C24	1.089545
C13	C24	1.379902
C13	C14	1.428841
C13	C15	1.428723
C14	C16	1.372308
C14	H17	1.084805
C15	H19	1.082447
C15	C18	1.369341
C16	H21	1.082679
C16	C20	1.397635
C18	C20	1.403208
C18	H22	1.082820
C20	H23	1.085346
C25	F26	1.345208
C25	F27	1.336539
C25	F28	1.334626
C29	F30	1.347365
C29	F31	1.334031
C29	F32	1.337419
N33	O34	1.208340
N33	O35	1.207043

Total SCF energy

	Value	Units
Total Energy	-1420.45133496230710	Eh
Nuclear Repulsion	2268.75678948223913	Eh
Electronic Energy	-3689.20812330838135	Eh
One Electron Energy	-6438.78571401793306	Eh
Two Electron Energy	2749.57759070955171	Eh
Potential Energy	-2835.66186794263467	Eh
Kinetic Energy	1415.21053298032757	Eh
Virial Ratio	2.00370319599794

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	11.102926740	-8.620040141	2.482886599
y	43.803694704	-35.139405424	8.664289280
z	2.212031844	-1.861043330	0.350988515
μ [Debye]			22.926655501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1420.45133496	Eh
Dispersion correction	-0.08389651	Eh
Final Single Point Energy	-1420.53523147	Eh
Nuclear Repulsion	2268.75678948	Eh

Report data

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