SP_constrA3

Title:	SP_constrA3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484643
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H12F3
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

30
SP_constrA3
C	-0.976491	-2.528232	1.324092
C	-0.010623	-2.678119	0.335405
C	0.789051	-1.609578	-0.034153
C	0.626786	-0.378681	0.594620
C	-0.350418	-0.219420	1.570517
C	-1.144965	-1.297475	1.940735
H	1.546315	-1.743702	-0.797709
H	-0.485063	0.741224	2.058326
H	-1.896554	-1.176864	2.711551
C	1.506986	0.801426	0.194139
H	1.874871	1.328998	1.072191
H	2.371374	0.420901	-0.360685
H	0.455787	1.203394	-1.658672
C	0.294996	2.961522	-0.504212
C	-0.478140	3.577852	-1.531433
C	0.583262	3.692193	0.685491
C	-0.938626	4.862678	-1.377095
H	-0.695720	3.016561	-2.433823
C	0.116762	4.973201	0.828379
H	1.169664	3.238050	1.473698
C	-0.639617	5.552606	-0.200010
H	-1.525624	5.337565	-2.153074
H	0.329162	5.539792	1.726370
H	-1.002978	6.567721	-0.076655
C	0.740814	1.667857	-0.715129
C	0.168294	-4.033948	-0.310315
F	1.002224	-3.980813	-1.362932
F	-1.006568	-4.519423	-0.745024
F	0.671567	-4.921459	0.563024
H	-1.594763	-3.371940	1.607708

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	1.390277
C1	H30	1.083763
C1	C6	1.386865
C2	C26	1.512362
C2	C3	1.384858
C3	C4	1.391687
C3	H7	1.083723
C4	C10	1.525710
C4	C5	1.390204
C5	H8	1.085783
C5	C6	1.389449
C6	H9	1.083324
C10	H12	1.095352
C10	H11	1.088415
C10	C25	1.471221
H13	C25	1.089605
C14	C16	1.425612
C14	C25	1.384489
C14	C15	1.425758
C15	C17	1.373552
C15	H18	1.084756
C16	H20	1.082305
C16	C19	1.370774
C17	C21	1.396759
C17	H22	1.082695
C19	C21	1.401928
C19	H23	1.082833
C21	H24	1.085222
C26	F27	1.343974
C26	F29	1.343012
C26	F28	1.343487

Total SCF energy

	Value	Units
Total Energy	-878.65465195557283	Eh
Nuclear Repulsion	1209.67555692093720	Eh
Electronic Energy	-2088.33021417042391	Eh
One Electron Energy	-3583.25007285116089	Eh
Two Electron Energy	1494.91985868073698	Eh
Potential Energy	-1753.78360439174662	Eh
Kinetic Energy	875.12895243617379	Eh
Virial Ratio	2.00402877714145

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.673124227	0.638668767	-0.034455460
y	33.913795483	-27.808125284	6.105670198
z	4.150047171	-4.219922644	-0.069875473
μ [Debye]			15.520643671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-878.65465196	Eh
Dispersion correction	-0.06837837	Eh
Final Single Point Energy	-878.72303033	Eh
Nuclear Repulsion	1209.67555692	Eh

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