Ph2CBipy_open_hess

Title:	Ph2CBipy_open_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292109
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C23H18N2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

43
Ph2CBipy_open_hess
N	0.318693	-0.250012	1.471089
C	-0.691226	-0.008840	0.488943
C	-0.591264	1.201983	-0.235418
C	-1.081600	1.273055	-1.560177
C	-0.985887	2.450465	-2.264672
C	-0.419405	3.572068	-1.664289
C	0.074627	3.516826	-0.360928
C	0.014513	2.340920	0.346402
C	-1.714859	-0.967941	0.365322
C	-1.494528	-2.321547	0.729118
C	-2.494237	-3.246177	0.560048
C	-3.736729	-2.846263	0.063666
C	-3.984838	-1.515775	-0.265431
C	-2.989503	-0.578964	-0.119254
C	-0.086207	-0.409910	2.758172
C	0.833856	-0.504652	3.764832
C	2.186014	-0.424923	3.452792
C	2.579669	-0.279128	2.132305
C	1.637937	-0.209546	1.129561
C	2.033475	-0.142080	-0.294453
N	2.834280	0.871713	-0.596122
C	3.232280	0.990021	-1.852904
C	2.862981	0.096366	-2.852696
C	2.056258	-0.976376	-2.518214
C	1.626260	-1.106437	-1.205104
H	-1.460374	0.383112	-2.044686
H	-1.332244	2.497175	-3.287307
H	-0.350193	4.497137	-2.221173
H	0.505131	4.397800	0.093528
H	0.379033	2.318447	1.365030
H	-0.527503	-2.649220	1.088791
H	-2.317996	-4.283466	0.806373
H	-4.523011	-3.580107	-0.054795
H	-4.962719	-1.214801	-0.613133
H	-3.201669	0.464203	-0.308160
H	-1.151739	-0.411433	2.936797
H	0.489555	-0.620021	4.781666
H	2.930292	-0.488770	4.234756
H	3.625021	-0.246192	1.861589
H	3.876815	1.831084	-2.077674
H	3.215618	0.238865	-3.864462
H	1.768009	-1.708101	-3.260366
H	1.017414	-1.950461	-0.909260

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	C2	1.429234
N1	C19	1.363335
N1	C15	1.358710
C2	C3	1.414491
C2	C9	1.408184
C3	C8	1.415153
C3	C4	1.414379
C4	C5	1.375416
C4	H26	1.081766
C5	C6	1.392607
C5	H27	1.080707
C6	C7	1.394944
C6	H28	1.081972
C7	C8	1.373566
C7	H29	1.080731
C8	H30	1.082120
C9	C10	1.418853
C9	C14	1.418039
C10	C11	1.372204
C10	H31	1.082530
C11	C12	1.396464
C11	H32	1.080604
C12	C13	1.392861
C12	H33	1.082035
C13	C14	1.374654
C13	H34	1.080617
C14	H35	1.081156
C15	C16	1.367061
C15	H36	1.080402
C16	C17	1.389985
C16	H37	1.079724
C17	C18	1.385607
C17	H38	1.081431
C18	C19	1.377388
C18	H39	1.080339
C19	C20	1.479465
C20	C25	1.387477
C20	N21	1.326676
N21	C22	1.323594
C22	C23	1.390894
C22	H40	1.083205
C23	C24	1.383277
C23	H41	1.080893
C24	C25	1.387830
C24	H42	1.081341
C25	H43	1.081940

Solvation input


CPCM Dielectric	-0.21530047Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-994.20800808	Eh
Nuclear Repulsion	2092.42981535	Eh
Electronic Energy	-3086.63782343	Eh
One Electron Energy	-5458.47177674	Eh
Two Electron Energy	2371.83395331	Eh
Potential Energy	-1980.69942075	Eh
Kinetic Energy	986.49141267	Eh
Virial Ratio	2.00782226
Dispersion correction	-0.038288084	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37336	1.91694	-1.45642
y	-0.85660	-0.14774	-1.00434
z	-2.31740	3.97888	1.66149
μ [Debye]			6.16899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-994.20800808	Eh
Final Single Point Energy	-994.1830823
CPCM Dielectric	-0.21530047	Eh
Nuclear Repulsion	2092.42981535	Eh
Zero point vibrational energy	0.34254291	Eh
Dispersion correction	-0.038288084	Eh


Total enthalpy	-993.81996853	Eh
Final Gibbs free energy	-993.88598962	Eh

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