A12

Title:	A12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484506
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H17
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

34
A12
C	-0.311020	-2.489086	0.309930
C	0.914613	-2.381540	-0.385706
C	1.644991	-1.230968	-0.322148
C	1.189299	-0.115298	0.435173
C	-0.049233	-0.230279	1.124213
C	-0.769963	-1.387347	1.066047
H	1.280803	-3.215141	-0.971307
H	2.589561	-1.155433	-0.851799
H	-0.424968	0.621843	1.679147
H	-1.712745	-1.467477	1.593661
C	2.236810	0.944239	0.916701
H	1.989972	1.371438	1.879455
H	3.260250	0.608282	0.812571
H	1.984940	1.191454	-1.210185
C	0.430599	2.382403	-0.259830
C	-0.397948	2.460515	-1.379734
C	0.233077	3.259303	0.805039
C	-1.423666	3.390324	-1.426081
H	-0.238379	1.786746	-2.215732
C	-0.792948	4.193215	0.755209
H	0.891169	3.239912	1.666327
C	-1.624374	4.255554	-0.355548
H	-2.064111	3.446210	-2.298406
H	-0.935438	4.880505	1.580846
H	-2.423026	4.987282	-0.393081
C	1.515380	1.375519	-0.251040
C	-1.121642	-3.702283	0.263270
C	-1.161930	-4.543305	-1.007825
C	-0.444945	-5.065831	0.175267
H	-2.037967	-3.659386	0.837637
H	-0.586902	-4.184679	-1.852253
H	-2.126822	-4.963727	-1.259275
H	-0.905388	-5.853556	0.757014
H	0.637678	-5.077622	0.168885

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	1.413383
C1	C6	1.412859
C1	C27	1.459840
C2	C3	1.364297
C2	H7	1.082550
C3	H8	1.085564
C3	C4	1.423345
C4	C11	1.565812
C4	C5	1.421956
C4	C26	1.673246
C5	C6	1.364420
C5	H9	1.084085
C6	H10	1.083344
C11	C26	1.438778
C11	H12	1.081815
C11	H13	1.082192
H14	C26	1.083663
C15	C26	1.480082
C15	C17	1.393526
C15	C16	1.395269
C16	C18	1.385204
C16	H19	1.085504
C17	H21	1.084102
C17	C20	1.388309
C18	C22	1.391024
C18	H23	1.083625
C20	C22	1.388862
C20	H24	1.083673
C22	H25	1.083826
C27	H30	1.082307
C27	C28	1.524672
C27	C29	1.524771
C28	H31	1.082741
C28	H32	1.082127
C28	C29	1.478786
C29	H33	1.082104
C29	H34	1.082706

Total SCF energy

	Value	Units
Total Energy	-658.21696099680867	Eh
Nuclear Repulsion	1084.63736678030637	Eh
Electronic Energy	-1742.85433263698906	Eh
One Electron Energy	-3021.95690237352164	Eh
Two Electron Energy	1279.10256973653259	Eh
Potential Energy	-1313.08795353451660	Eh
Kinetic Energy	654.87099253770782	Eh
Virial Ratio	2.00510935512067

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.769008232	1.360533300	0.591525069
y	-7.407692321	6.393742201	-1.013950119
z	-0.466899606	0.671142629	0.204243023
μ [Debye]			3.028594677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-658.216961	Eh
Dispersion correction	-0.07769531	Eh
Final Single Point Energy	-658.29597893	Eh
Nuclear Repulsion	1084.63736678	Eh
Zero point vibrational energy	0.29259081	Eh


Total enthalpy	-657.98825381	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01962135	Eh
Rotational entropy	0.0156866	Eh
Translational entropy	0.0199964	Eh
Final entropy	0.05530435	Eh
Final Gibbs free energy	-658.04355817	Eh

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