A9

Title:	A9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484526
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H12N
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

28
A9
C	-0.208446	-3.316636	0.259781
C	0.902719	-3.190258	-0.573487
C	1.611699	-2.000780	-0.593644
C	1.222549	-0.943202	0.224899
C	0.101786	-1.068528	1.042082
C	-0.609086	-2.256464	1.071612
H	1.207139	-4.023684	-1.194507
H	2.483851	-1.906940	-1.231837
H	-0.212764	-0.242789	1.671766
H	-1.471968	-2.368666	1.716300
C	1.994569	0.380769	0.199949
H	2.087678	0.807617	1.195417
H	2.987569	0.217220	-0.222959
H	1.211096	0.862806	-1.762859
C	0.304744	2.220153	-0.422029
C	-0.476300	2.763680	-1.481114
C	0.177400	2.763399	0.888149
C	-1.346825	3.799773	-1.240745
H	-0.375324	2.346640	-2.477405
C	-0.694272	3.797071	1.116115
H	0.772220	2.368006	1.701585
C	-1.452339	4.309943	0.054472
H	-1.944171	4.217297	-2.041440
H	-0.797711	4.221431	2.106991
H	-2.138474	5.128572	0.245694
C	1.175171	1.181829	-0.722291
C	-0.952408	-4.551077	0.279182
N	-1.550414	-5.531983	0.292012

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	C27	1.441423
C1	C6	1.394111
C1	C2	1.394631
C2	C3	1.384889
C2	H7	1.083022
C3	H8	1.084779
C3	C4	1.392811
C4	C5	1.392697
C4	C11	1.532820
C5	C6	1.384703
C5	H9	1.085029
C6	H10	1.082948
C11	C26	1.470931
C11	H12	1.087118
C11	H13	1.091627
H14	C26	1.088967
C15	C17	1.424043
C15	C26	1.387774
C15	C16	1.423767
C16	C18	1.374438
C16	H19	1.084765
C17	H21	1.082508
C17	C20	1.371225
C18	C22	1.396064
C18	H23	1.082710
C20	H24	1.082874
C20	C22	1.401709
C22	H25	1.085127
C27	N28	1.148892

Total SCF energy

	Value	Units
Total Energy	-633.70251242580832	Eh
Nuclear Repulsion	910.87397342582562	Eh
Electronic Energy	-1544.57651440441032	Eh
One Electron Energy	-2644.10585171709090	Eh
Two Electron Energy	1099.52933731268058	Eh
Potential Energy	-1264.36569991797614	Eh
Kinetic Energy	630.66318749216771	Eh
Virial Ratio	2.00481925216807

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.392892155	-2.383239044	1.009653111
y	11.918293399	-7.185213643	4.733079757
z	-0.548237277	0.019380417	-0.528856860
μ [Debye]			12.374440933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-633.70251243	Eh
Dispersion correction	-0.06728046	Eh
Final Single Point Energy	-633.77098136	Eh
Nuclear Repulsion	910.87397343	Eh
Zero point vibrational energy	0.22782719	Eh


Total enthalpy	-633.52904942	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01807788	Eh
Rotational entropy	0.01561333	Eh
Translational entropy	0.01989663	Eh
Final entropy	0.05358785	Eh
Final Gibbs free energy	-633.58263727	Eh

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