C_26_R_1_26_R_1_26_opt_orca

Title:	C_26_R_1_26_R_1_26_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487004
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

47
C_26_R_1_26_R_1_26_opt_orca
N	-1.229652	-0.066582	-0.220522
C	-2.154423	0.273789	0.844094
C	-3.238924	-0.562679	1.067843
C	-4.093968	-0.238028	2.106881
C	-3.858778	0.890111	2.885682
C	-2.767992	1.712068	2.632864
C	-1.897607	1.409593	1.599562
C	-1.697989	-0.477931	-1.528765
C	-1.055817	-1.536638	-2.157307
C	-1.492613	-1.904224	-3.418245
C	-2.544040	-1.220830	-4.016289
C	-3.171570	-0.167830	-3.359492
C	-2.754042	0.219507	-2.097894
C	-0.006217	-0.001656	0.000241
N	1.216062	0.063385	0.221896
C	1.925175	-1.117450	0.680905
C	1.334445	-1.915080	1.651091
C	2.008241	-3.057714	2.048306
C	3.235374	-3.375295	1.479180
C	3.803845	-2.553276	0.512572
C	3.151759	-1.404108	0.099586
C	1.912180	1.320082	0.010200
C	1.638620	2.045152	-1.140947
C	2.289765	3.254663	-1.315214
C	3.183013	3.708510	-0.353312
C	3.439464	2.957059	0.788199
C	2.803863	1.743275	0.985054
H	-3.411425	-1.442365	0.461440
H	-4.947549	-0.869908	2.308933
H	-4.539378	1.135737	3.689347
H	-2.605285	2.599674	3.227851
H	-1.074350	2.075662	1.366257
H	-0.269651	-2.099796	-1.666387
H	-1.025416	-2.736506	-3.925479
H	-2.885537	-1.517740	-4.998457
H	-3.991124	0.355766	-3.831435
H	-3.233502	1.042516	-1.584278
H	0.399136	-1.637963	2.124471
H	1.584052	-3.689629	2.815844
H	3.759022	-4.265677	1.799238
H	4.760837	-2.805997	0.077846
H	3.585928	-0.762433	-0.655889
H	0.976686	1.663727	-1.910254
H	2.112704	3.833643	-2.210609
H	3.692525	4.651215	-0.498500
H	4.138589	3.316576	1.530239
H	2.995464	1.155827	1.873551

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	1.244887
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	1.081063
C4	C5	1.390878
C5	C6	1.389008
C5	H30	1.081400
C6	H31	1.080892
C6	C7	1.384476
C7	H32	1.084358
C8	C9	1.388636
C8	C13	1.387651
C9	H33	1.084530
C9	C10	1.384151
C10	H34	1.080857
C10	C11	1.389310
C11	C12	1.390678
C11	H35	1.081402
C12	C13	1.384193
C12	H36	1.080996
C13	H37	1.082140
C14	N15	1.243916
N15	C22	1.452130
N15	C16	1.451861
C16	C21	1.387304
C16	C17	1.387961
C17	H38	1.084290
C17	C18	1.384700
C18	C19	1.389467
C18	H39	1.080910
C19	H40	1.081399
C19	C20	1.390398
C20	H41	1.081059
C20	C21	1.384327
C21	H42	1.082124
C22	C27	1.387275
C22	C23	1.387696
C23	H43	1.084193
C23	C24	1.384657
C24	C25	1.388929
C24	H44	1.080880
C25	C26	1.390501
C25	H45	1.081376
C26	H46	1.081042
C26	C27	1.384201
C27	H47	1.082235

Total SCF energy

	Value	Units
Total Energy	-1071.17441905	Eh
Nuclear Repulsion	2255.97646872	Eh
Electronic Energy	-3327.15088777	Eh
One Electron Energy	-5885.90911600	Eh
Two Electron Energy	2558.75822823	Eh
Potential Energy	-2134.15728635	Eh
Kinetic Energy	1062.98286730	Eh
Virial Ratio	2.00770619

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.03471	-0.07825	-0.04354
y	0.00376	-0.01035	-0.00658
z	-0.00967	-0.00110	-0.01077
μ [Debye]			0.11522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.17441905	Eh
Dispersion correction	-0.03807926	Eh
Final Single Point Energy	-1071.14591259	Eh
Nuclear Repulsion	2255.97646872	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License