6_DMAP_gas_hess

Title:	6_DMAP_gas_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292167
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C12H22FN4
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
6_DMAP_gas_hess
C	-2.164162	-2.093034	1.250428
N	-2.331528	-0.663349	1.062662
C	-1.952369	-0.134789	-0.184995
N	-2.415762	1.167583	-0.408050
C	-3.819716	1.410182	-0.076659
C	-2.094730	1.749814	-1.707740
F	-2.360133	-1.017539	-1.157626
N	-0.426112	-0.125637	-0.356308
C	0.292341	0.862512	0.216556
C	1.652035	0.855557	0.239318
C	2.377694	-0.213810	-0.347312
N	3.707827	-0.260101	-0.335163
C	4.472703	0.786473	0.321435
C	4.409262	-1.355027	-0.984062
C	1.589089	-1.226973	-0.949384
C	0.229404	-1.155226	-0.930028
C	-1.960696	0.096591	2.241734
H	-2.631098	-2.364563	2.195141
H	-1.113007	-2.408033	1.306872
H	-2.664188	-2.663597	0.473798
H	-4.082626	0.996227	0.890116
H	-3.979561	2.486370	-0.041230
H	-4.498783	0.989217	-0.823837
H	-1.043315	1.640233	-1.964984
H	-2.303359	2.817158	-1.665467
H	-2.690250	1.322900	-2.519877
H	-0.274064	1.679998	0.636195
H	2.149364	1.691764	0.705196
H	5.528938	0.544724	0.272045
H	4.204861	0.873555	1.375355
H	4.331709	1.754283	-0.162717
H	5.478862	-1.214560	-0.871060
H	4.191986	-1.391463	-2.052641
H	4.153496	-2.316451	-0.536091
H	2.035614	-2.078926	-1.437671
H	-0.366862	-1.926643	-1.389358
H	-0.919006	-0.064468	2.549817
H	-2.595477	-0.213317	3.070665
H	-2.118281	1.162263	2.094929

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.451643
C1	H19	1.098789
C1	H18	1.088228
C1	H20	1.085690
N2	C17	1.450943
N2	C3	1.407048
C3	N8	1.535869
C3	N4	1.400235
C3	F7	1.375329
N4	C5	1.462792
N4	C6	1.459880
C5	H23	1.093901
C5	H22	1.088571
C5	H21	1.084036
C6	H26	1.093831
C6	H25	1.088364
C6	H24	1.087960
N8	C9	1.349365
N8	C16	1.348669
C9	C10	1.359902
C9	H27	1.079442
C10	C11	1.419247
C10	H28	1.078712
C11	C15	1.418058
C11	N12	1.330994
N12	C14	1.453253
N12	C13	1.453091
C13	H31	1.091301
C13	H30	1.090903
C13	H29	1.084672
C14	H34	1.091068
C14	H33	1.091053
C14	H32	1.084686
C15	C16	1.361714
C15	H35	1.078718
C16	H36	1.077776
C17	H37	1.098168
C17	H38	1.089090
C17	H39	1.087217

Total SCF energy

	Value	Units
Total Energy	-787.51502107	Eh
Nuclear Repulsion	1361.91147969	Eh
Electronic Energy	-2149.42650076	Eh
One Electron Energy	-3757.67848054	Eh
Two Electron Energy	1608.25197978	Eh
Potential Energy	-1569.09725772	Eh
Kinetic Energy	781.58223665	Eh
Virial Ratio	2.00759074
Dispersion correction	-0.026781865	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.22739	-3.14304	2.08435
y	3.92557	-3.76586	0.15971
z	5.60909	-5.36846	0.24063
μ [Debye]			5.34861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-787.51502107	Eh
Nuclear Repulsion	1361.91147969	Eh
Zero point vibrational energy	0.33537607	Eh
Dispersion correction	-0.026781865	Eh

Report data

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