SP_EFEI_D_4-5_nN

Title:	SP_EFEI_D_4-5_nN
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/120477
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C21H24N4
Calculation type:	Geometry optimization
Method:	DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

49
SP_EFEI_D_4-5_nN
C	-0.048229	-1.331213	0.449359
C	1.401892	-0.709945	0.089052
C	2.008666	-0.525154	-1.173002
C	2.149752	-0.063741	1.119402
C	3.206209	0.205606	-1.377975
H	1.547424	-0.947342	-2.069974
C	3.348265	0.676430	0.928985
H	1.780950	-0.119180	2.149530
C	3.972344	0.858610	-0.346718
H	3.534286	0.263781	-2.414145
H	3.807970	1.112053	1.821099
C	-1.108340	-0.251719	0.442580
C	-1.215983	0.691087	-0.591280
C	-2.067162	-0.195522	1.465856
C	-2.232924	1.641453	-0.612434
H	-0.482414	0.691958	-1.399685
C	-3.090185	0.749598	1.467890
H	-2.011577	-0.912139	2.290904
C	-3.207227	1.697591	0.418331
H	-2.264368	2.351519	-1.437608
H	-3.799421	0.751128	2.294523
C	5.645853	1.354346	-2.045700
H	5.022675	1.915513	-2.769213
H	6.676813	1.718554	-2.146821
H	5.641065	0.295272	-2.351695
C	6.170042	2.515953	0.043675
H	7.179045	2.080868	0.037908
H	6.158472	3.470174	-0.504126
H	5.844580	2.683617	1.079919
C	-4.288710	3.606615	-0.668103
H	-4.392463	3.123246	-1.656422
H	-5.163668	4.250413	-0.514607
H	-3.391717	4.252909	-0.708190
C	-5.167870	2.691012	1.495048
H	-5.893372	3.491261	1.302811
H	-5.728636	1.744688	1.603936
H	-4.679160	2.899622	2.465417
N	-4.216575	2.634124	0.403892
N	5.207175	1.521036	-0.663832
H	0.050855	-1.701846	1.479366
C	-0.732531	-2.693020	-0.334613
C	-2.275191	-3.366476	0.061480
H	-3.033023	-2.592014	-0.103905
H	-2.396837	-4.214148	-0.622483
H	-2.249268	-3.688381	1.109586
C	0.231169	-3.784453	-0.159076
N	0.984567	-4.639273	0.053054
C	-0.833538	-2.357886	-1.758693
N	-0.951349	-2.050463	-2.869775

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C41	1.713884
C1	C2	1.618223
C1	H40	1.099136
C1	C12	1.513006
C2	C4	1.427759
C2	C3	1.412481
C3	C5	1.417792
C3	H6	1.093410
C4	C7	1.421459
C4	H8	1.095560
C5	H10	1.088424
C5	C9	1.441134
C7	H11	1.094058
C7	C9	1.431811
C9	N39	1.436724
C12	C14	1.403421
C12	C13	1.403331
C13	C15	1.392053
C13	H16	1.091624
C14	H18	1.094227
C14	C17	1.392779
C15	H20	1.089080
C15	C19	1.419470
C17	H21	1.089192
C17	C19	1.419142
C19	N38	1.376984
C22	N39	1.459378
C22	H24	1.098067
C22	H23	1.107579
C22	H25	1.102404
C26	H28	1.100344
C26	H29	1.099017
C26	H27	1.098826
C26	N39	1.554844
C30	N38	1.449178
C30	H33	1.106300
C30	H32	1.097082
C30	H31	1.105072
C34	N38	1.448730
C34	H37	1.106332
C34	H35	1.097136
C34	H36	1.105371
C41	C46	1.466546
C41	C48	1.466465
C41	C42	1.729229
C42	H43	1.096108
C42	H44	1.095970
C42	H45	1.096732
C46	N47	1.159019
C48	N49	1.158832

Solvation input


CPCM Dielectric	-0.02126942740922Eh
Parameters:
Epsilon	3.9000
Refrac	1.4910
Epsilon function type	CPCM
Radii (Å):
C	2.0400
H	1.3200
N	1.8600

Total SCF energy

	Value	Units
Total Energy	-1033.32331977382501	Eh
Nuclear Repulsion	2022.32006069914428	Eh
Electronic Energy	-3055.62210204376515	Eh
One Electron Energy	-5416.93664716906551	Eh
Two Electron Energy	2361.31454512530036	Eh
Potential Energy	-2060.14390561867276	Eh
Kinetic Energy	1026.82058584484798	Eh
Virial Ratio	2.00633288231520

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.956897001	-0.029764885	-0.986661886
y	21.183457193	-18.397092738	2.786364455
z	2.863487051	-1.482058160	1.381428891
μ [Debye]			8.293304698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1033.32331977	Eh
Dispersion correction	-0.106373	Eh
Final Single Point Energy	-1033.42969278	Eh
CPCM Dielectric	-0.02126943	Eh
Nuclear Repulsion	2022.3200607	Eh

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