SP_EFEI_TSD_4-5_nN

Title:	SP_EFEI_TSD_4-5_nN
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/120481
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_TSD_4-5_nN
C	0.002247	-1.260674	0.489229
C	1.449057	-0.708102	0.095899
C	1.954581	-0.368567	-1.181520
C	2.318764	-0.247466	1.132050
C	3.158389	0.344626	-1.393474
H	1.399822	-0.652965	-2.079691
C	3.523911	0.480493	0.934378
H	2.042962	-0.441556	2.174244
C	4.036573	0.828841	-0.356224
H	3.399588	0.535215	-2.437530
H	4.079072	0.770289	1.831339
C	-1.065031	-0.213709	0.448429
C	-1.152603	0.754616	-0.565723
C	-2.077914	-0.211006	1.424987
C	-2.194312	1.676099	-0.611018
H	-0.385158	0.799089	-1.339403
C	-3.124395	0.704149	1.402136
H	-2.043344	-0.951061	2.230088
C	-3.217703	1.678389	0.372475
H	-2.207558	2.406002	-1.419114
H	-3.873202	0.663076	2.191999
C	5.570889	1.514522	-2.119246
H	4.907416	2.182689	-2.701966
H	6.601152	1.866351	-2.261673
H	5.504436	0.507258	-2.561920
C	6.311956	2.370914	0.050398
H	7.300389	1.913934	-0.096166
H	6.289828	3.387121	-0.370388
H	6.077442	2.411982	1.123243
C	-4.315917	3.566222	-0.731947
H	-4.371960	3.089507	-1.727471
H	-5.213320	4.183501	-0.601584
H	-3.437243	4.237573	-0.734763
C	-5.266923	2.573682	1.367025
H	-5.998544	3.365886	1.165503
H	-5.809353	1.611040	1.402856
H	-4.840441	2.751667	2.371528
N	-4.250155	2.586183	0.334250
N	5.257855	1.501783	-0.693217
H	0.084400	-1.669601	1.503570
C	-0.855377	-2.786031	-0.316520
C	-2.411227	-3.388117	0.068860
H	-3.138865	-2.583138	-0.089132
H	-2.571466	-4.223061	-0.624155
H	-2.406807	-3.724057	1.112849
C	0.104269	-3.850724	-0.074117
N	0.866206	-4.680258	0.206004
C	-0.885429	-2.408461	-1.719945
N	-0.948704	-2.029470	-2.815020

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	H40	1.096749
C1	C2	1.597906
C1	C12	1.495621
C2	C3	1.415146
C2	C4	1.429050
C3	C5	1.415176
C3	H6	1.093321
C4	H8	1.095402
C4	C7	1.421752
C5	H10	1.088372
C5	C9	1.442761
C7	C9	1.431720
C7	H11	1.093949
C9	N39	1.434554
C12	C14	1.406984
C12	C13	1.404929
C13	C15	1.391524
C13	H16	1.090656
C14	H18	1.094104
C14	C17	1.390379
C15	H20	1.089015
C15	C19	1.419364
C17	H21	1.089166
C17	C19	1.420581
C19	N38	1.375321
C22	N39	1.460038
C22	H24	1.097958
C22	H23	1.107342
C22	H25	1.102251
C26	H28	1.100103
C26	H29	1.098945
C26	H27	1.098777
C26	N39	1.555468
C30	H32	1.096978
C30	H33	1.105797
C30	H31	1.105200
C30	N38	1.449682
C34	H36	1.105529
C34	H37	1.105709
C34	H35	1.097027
C34	N38	1.449344
C41	C46	1.453702
C41	C48	1.453638
C41	C42	1.712219
C42	H43	1.096544
C42	H44	1.096849
C42	H45	1.096717
C46	N47	1.160665
C48	N49	1.160529

Solvation input


CPCM Dielectric	-0.02225982415345Eh
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	-1033.30711553663400	Eh
Nuclear Repulsion	2013.39308010006016	Eh
Electronic Energy	-3046.67792657898008	Eh
One Electron Energy	-5399.14499200810315	Eh
Two Electron Energy	2352.46706542912307	Eh
Potential Energy	-2060.07690435089899	Eh
Kinetic Energy	1026.76978881426498	Eh
Virial Ratio	2.00636688651496

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.182701888	0.212798648	-0.969903240
y	21.136799450	-18.025614918	3.111184532
z	2.161932113	-0.831989573	1.329942540
μ [Debye]			8.946597711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1033.30711554	Eh
Dispersion correction	-0.10569229	Eh
Final Single Point Energy	-1033.41280783	Eh
CPCM Dielectric	-0.02225982	Eh
Nuclear Repulsion	2013.3930801	Eh

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