C_26_R_1_26_R_1_26_sp_orca

Title:	C_26_R_1_26_R_1_26_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487005
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

47
C_26_R_1_26_R_1_26_sp_orca
N	-1.228884	-0.066497	-0.220724
C	-2.153656	0.273874	0.843891
C	-3.238157	-0.562594	1.067640
C	-4.093200	-0.237943	2.106679
C	-3.858011	0.890196	2.885480
C	-2.767225	1.712153	2.632662
C	-1.896840	1.409678	1.599359
C	-1.697222	-0.477846	-1.528967
C	-1.055049	-1.536554	-2.157509
C	-1.491846	-1.904139	-3.418447
C	-2.543273	-1.220745	-4.016491
C	-3.170802	-0.167745	-3.359695
C	-2.753274	0.219592	-2.098096
C	-0.005450	-0.001571	0.000038
N	1.216829	0.063470	0.221694
C	1.925942	-1.117365	0.680703
C	1.335212	-1.914995	1.650889
C	2.009008	-3.057629	2.048104
C	3.236141	-3.375210	1.478978
C	3.804613	-2.553191	0.512369
C	3.152527	-1.404023	0.099384
C	1.912947	1.320167	0.009997
C	1.639388	2.045237	-1.141150
C	2.290532	3.254748	-1.315417
C	3.183780	3.708595	-0.353514
C	3.440232	2.957144	0.787997
C	2.804631	1.743360	0.984851
H	-3.410658	-1.442280	0.461238
H	-4.946782	-0.869823	2.308730
H	-4.538611	1.135822	3.689145
H	-2.604518	2.599759	3.227649
H	-1.073583	2.075747	1.366055
H	-0.268884	-2.099711	-1.666589
H	-1.024649	-2.736421	-3.925681
H	-2.884770	-1.517656	-4.998659
H	-3.990357	0.355851	-3.831637
H	-3.232734	1.042601	-1.584480
H	0.399903	-1.637878	2.124269
H	1.584819	-3.689544	2.815641
H	3.759790	-4.265592	1.799036
H	4.761604	-2.805912	0.077643
H	3.586695	-0.762348	-0.656091
H	0.977453	1.663812	-1.910456
H	2.113472	3.833728	-2.210811
H	3.693292	4.651300	-0.498702
H	4.139356	3.316661	1.530037
H	2.996232	1.155912	1.873349

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	C14	1.244886
N1	C2	1.450676
N1	C8	1.449154
C2	C7	1.388070
C2	C3	1.387762
C3	H28	1.082279
C3	C4	1.384232
C4	H29	1.081064
C4	C5	1.390878
C5	C6	1.389008
C5	H30	1.081400
C6	H31	1.080892
C6	C7	1.384477
C7	H32	1.084357
C8	C9	1.388637
C8	C13	1.387650
C9	H33	1.084529
C9	C10	1.384151
C10	H34	1.080857
C10	C11	1.389310
C11	C12	1.390677
C11	H35	1.081402
C12	C13	1.384193
C12	H36	1.080996
C13	H37	1.082140
C14	N15	1.243916
N15	C22	1.452131
N15	C16	1.451861
C16	C21	1.387305
C16	C17	1.387961
C17	H38	1.084290
C17	C18	1.384700
C18	C19	1.389467
C18	H39	1.080910
C19	H40	1.081400
C19	C20	1.390399
C20	H41	1.081058
C20	C21	1.384326
C21	H42	1.082123
C22	C27	1.387275
C22	C23	1.387696
C23	H43	1.084193
C23	C24	1.384657
C24	C25	1.388930
C24	H44	1.080879
C25	C26	1.390501
C25	H45	1.081376
C26	H46	1.081041
C26	C27	1.384201
C27	H47	1.082236

Total SCF energy

	Value	Units
Total Energy	-1070.41355247	Eh
Nuclear Repulsion	2255.83966883	Eh
Electronic Energy	-3326.25322130	Eh
One Electron Energy	-5885.99123837	Eh
Two Electron Energy	2559.73801707	Eh
Potential Energy	-2137.99054229	Eh
Kinetic Energy	1067.57698982	Eh
Virial Ratio	2.00265701
MP2 Energy	-1072.66261722	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.03471	-0.06684	-0.03213
y	0.00376	-0.00846	-0.00470
z	-0.00967	0.00302	-0.00665
μ [Debye]			0.08424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1070.41355247	Eh
Dispersion correction	-0.04353129	Eh
Final Single Point Energy	-1072.70614852	Eh
Nuclear Repulsion	2255.83966883	Eh
MP2 Energy	-1072.66261722	Eh

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