Ph2CBipy_chelated_hess

Title:	Ph2CBipy_chelated_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292106
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_chelated_hess
N	1.078790	0.046056	-0.899235
C	1.045521	-0.000056	-2.232302
C	2.234195	0.037614	-2.927565
C	3.435815	0.115534	-2.235392
C	3.440823	0.159842	-0.847385
C	2.228068	0.124640	-0.204452
C	1.888534	0.160435	1.199555
C	2.672216	0.261634	2.322370
C	2.033072	0.273425	3.555489
C	0.648521	0.186642	3.625602
C	-0.090520	0.091729	2.466695
N	0.548645	0.078451	1.295817
C	-0.128401	-0.007099	-0.027577
C	-1.000052	1.220031	-0.214140
C	-2.328682	1.181657	0.203700
C	-3.116167	2.318536	0.114699
C	-2.586580	3.497019	-0.390200
C	-1.260516	3.540369	-0.794449
C	-0.464224	2.409501	-0.700633
C	-0.809384	-1.350054	-0.217308
C	-1.772631	-1.486755	-1.214981
C	-2.344171	-2.724544	-1.461988
C	-1.963356	-3.830830	-0.716284
C	-0.997755	-3.698542	0.270296
C	-0.413779	-2.465277	0.516431
H	0.081721	-0.060698	-2.716594
H	2.209059	0.005053	-4.006561
H	4.371235	0.142177	-2.776623
H	4.360699	0.220372	-0.283718
H	3.747400	0.328834	2.235149
H	2.617024	0.350210	4.462053
H	0.133260	0.192174	4.574378
H	-1.168801	0.020492	2.461482
H	-2.763035	0.270839	0.595958
H	-4.147839	2.276946	0.436247
H	-3.206012	4.380594	-0.466476
H	-0.838226	4.456823	-1.183308
H	0.570063	2.486255	-1.010201
H	-2.090757	-0.635391	-1.802765
H	-3.093799	-2.819307	-2.235642
H	-2.416937	-4.794590	-0.904796
H	-0.691255	-4.556749	0.852447
H	0.348219	-2.404291	1.282409

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	C13	1.489941
N1	C6	1.345265
N1	C2	1.334279
C2	C3	1.377590
C2	H26	1.080336
C3	C4	1.388908
C3	H27	1.079780
C4	C5	1.388723
C4	H28	1.081042
C5	C6	1.373090
C5	H29	1.080535
C6	C7	1.444922
C7	C8	1.372994
C7	N12	1.345842
C8	C9	1.388966
C8	H30	1.080807
C9	C10	1.389039
C9	H31	1.081089
C10	C11	1.377772
C10	H32	1.079676
C11	N12	1.334040
C11	H33	1.080644
N12	C13	1.488987
C13	C20	1.517651
C13	C14	1.516717
C14	C15	1.393313
C14	C19	1.392345
C15	C16	1.385838
C15	H34	1.082644
C16	C17	1.387158
C16	H35	1.081420
C17	C18	1.386990
C17	H36	1.081767
C18	C19	1.386270
C18	H37	1.081401
C19	H38	1.082346
C20	C21	1.393515
C20	C25	1.392336
C21	C22	1.385566
C21	H39	1.082365
C22	C23	1.387430
C22	H40	1.081417
C23	C24	1.386804
C23	H41	1.081714
C24	C25	1.386562
C24	H42	1.081370
C25	H43	1.082166

Solvation input


CPCM Dielectric	-0.22279333Eh
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	-994.27471359	Eh
Nuclear Repulsion	2126.67312740	Eh
Electronic Energy	-3120.94784099	Eh
One Electron Energy	-5525.59670229	Eh
Two Electron Energy	2404.64886131	Eh
Potential Energy	-1980.79427862	Eh
Kinetic Energy	986.51956503	Eh
Virial Ratio	2.00786112
Dispersion correction	-0.038377734	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-3.15767	6.74523	3.58756
y	-0.22462	0.49065	0.26603
z	-0.77650	1.64500	0.86850
μ [Debye]			9.40659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-994.27471359	Eh
Final Single Point Energy	-994.24691266
CPCM Dielectric	-0.22279333	Eh
Nuclear Repulsion	2126.6731274	Eh
Zero point vibrational energy	0.34529984	Eh
Dispersion correction	-0.038377734	Eh


Total enthalpy	-993.88206582	Eh
Final Gibbs free energy	-993.94576904	Eh

Report data

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