A2-TS_optts_hess

Title:	A2-TS_optts_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292227
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C15H22N4
Calculation type:	Geometry optimization TS
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

41
A2-TS_optts_hess
C	0.385996	-0.026795	-2.102904
N	0.133950	-0.759648	-0.869183
C	0.025816	-0.085090	0.300921
N	-1.599003	0.916428	0.128626
C	-1.979798	1.786778	1.069065
C	-3.290077	2.202568	1.181174
C	-4.232404	1.695913	0.297621
C	-3.827433	0.782769	-0.661840
C	-2.498133	0.408479	-0.709333
N	-0.177856	-0.762596	1.448416
C	0.008812	-0.180913	2.774168
C	-1.204880	-1.803217	1.472914
N	1.053831	0.991421	0.412455
C	0.892982	2.252045	-0.022418
C	1.943745	3.139298	0.000612
C	3.183330	2.721732	0.453839
C	3.342057	1.402457	0.858559
C	2.268102	0.552896	0.818643
C	0.519390	-2.170175	-0.926934
H	0.044170	-0.635817	-2.936780
H	1.450406	0.179858	-2.241976
H	-0.168190	0.907457	-2.147669
H	-1.223455	2.172994	1.739275
H	-3.558112	2.912780	1.949772
H	-5.266725	2.005323	0.361019
H	-4.525511	0.354461	-1.366288
H	-2.147718	-0.321321	-1.426999
H	-0.947243	0.152911	3.183040
H	0.694356	0.659561	2.787059
H	0.407557	-0.951966	3.431026
H	-2.088584	-1.428479	1.994413
H	-1.508107	-2.114822	0.480020
H	-0.828099	-2.672726	2.008925
H	-0.071033	2.542142	-0.403652
H	1.777000	4.147266	-0.348769
H	4.019386	3.406921	0.478142
H	4.293771	1.023247	1.200050
H	2.350400	-0.484789	1.108991
H	0.806006	-2.547421	0.050046
H	-0.285547	-2.785043	-1.327965
H	1.385295	-2.259315	-1.581869

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	N2	1.456938
C1	H21	1.093167
C1	H20	1.087705
C1	H22	1.087177
N2	C19	1.463382
N2	C3	1.354941
C3	N13	1.492692
C3	N10	1.348051
N4	C5	1.336765
N4	C9	1.329896
C5	C6	1.379232
C5	H23	1.081850
C6	C7	1.387568
C6	H24	1.080272
C7	C8	1.385063
C7	H25	1.081468
C8	C9	1.381806
C8	H26	1.080281
C9	H27	1.081870
N10	C12	1.462283
N10	C11	1.459732
C11	H28	1.092088
C11	H30	1.088569
C11	H29	1.084681
C12	H31	1.092393
C12	H33	1.088723
C12	H32	1.083920
N13	C18	1.353420
N13	C14	1.343190
C14	C15	1.375446
C14	H34	1.076485
C15	C16	1.384322
C15	H35	1.079755
C16	C17	1.389057
C16	H36	1.081233
C17	C18	1.369937
C17	H37	1.079896
C18	H38	1.080678
C19	H40	1.089409
C19	H41	1.089347
C19	H39	1.085796

Solvation input


CPCM Dielectric	-0.22420155Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-801.73316872	Eh
Nuclear Repulsion	1564.86127109	Eh
Electronic Energy	-2366.59443981	Eh
One Electron Energy	-4153.44268626	Eh
Two Electron Energy	1786.84824645	Eh
Potential Energy	-1597.11522160	Eh
Kinetic Energy	795.38205288	Eh
Virial Ratio	2.00798499
Dispersion correction	-0.032774439	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.32069	0.86291	1.18361
y	-8.95208	9.44211	0.49002
z	0.13103	0.04745	0.17847
μ [Debye]			3.28758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.73316872	Eh
CPCM Dielectric	-0.22420155	Eh
Nuclear Repulsion	1564.86127109	Eh
Zero point vibrational energy	0.36829101	Eh
Dispersion correction	-0.032774439	Eh

Report data

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