3_hess

Title:	3_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292077
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H24N4O
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
3_hess
C	2.406859	-1.719010	-0.260922
N	1.351562	-0.805356	-0.695360
C	0.515734	-1.321945	-1.775582
C	1.176955	0.376559	-0.141693
N	2.120567	1.135118	0.349415
C	3.511293	1.029674	-0.086210
C	1.852490	2.249417	1.257597
O	-0.050729	0.939712	-0.088876
C	-1.208362	0.263596	0.080367
N	-2.227756	0.814114	-0.522517
C	-2.084302	1.769583	-1.620574
C	-3.598633	0.631329	-0.050792
N	-1.255606	-0.814034	0.835303
C	-2.194365	-1.902684	0.569478
C	-0.392897	-1.025588	1.994206
H	3.213389	-1.772778	-0.989803
H	1.960687	-2.707517	-0.161111
H	2.802453	-1.429930	0.707958
H	-0.092970	-0.548741	-2.234780
H	1.175869	-1.707917	-2.550926
H	-0.112698	-2.137722	-1.422229
H	3.586927	0.500334	-1.030166
H	4.122595	0.539512	0.669212
H	3.882987	2.041398	-0.235039
H	2.656027	2.283800	1.989421
H	0.913677	2.132120	1.787687
H	1.839967	3.185456	0.700938
H	-1.143750	1.654180	-2.148600
H	-2.163472	2.786506	-1.238848
H	-2.894366	1.590985	-2.323359
H	-4.146059	-0.056654	-0.692009
H	-4.086569	1.603405	-0.082315
H	-3.615986	0.279673	0.975646
H	-3.008307	-1.914782	1.292012
H	-1.640847	-2.837121	0.649698
H	-2.595123	-1.836645	-0.437579
H	0.100036	-0.112482	2.315383
H	-1.021855	-1.353731	2.820248
H	0.344480	-1.801936	1.794720

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	1.461900
C1	H17	1.089118
C1	H16	1.088416
C1	H18	1.085721
N2	C3	1.460258
N2	C4	1.316798
C3	H20	1.088995
C3	H21	1.088704
C3	H19	1.085923
C4	O8	1.351717
C4	N5	1.306523
N5	C7	1.462300
N5	C6	1.461166
C6	H23	1.088399
C6	H24	1.088068
C6	H22	1.084884
C7	H27	1.089126
C7	H25	1.087391
C7	H26	1.084492
O8	C9	1.351255
C9	N13	1.316604
C9	N10	1.306026
N10	C11	1.462610
N10	C12	1.461246
C11	H29	1.089089
C11	H30	1.087202
C11	H28	1.084789
C12	H31	1.088189
C12	H32	1.088121
C12	H33	1.085144
N13	C14	1.461879
N13	C15	1.460164
C14	H35	1.089032
C14	H34	1.088441
C14	H36	1.085878
C15	H39	1.089144
C15	H38	1.088858
C15	H37	1.086232

Solvation input


CPCM Dielectric	-0.23376444Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-687.95544251	Eh
Nuclear Repulsion	1208.96889814	Eh
Electronic Energy	-1896.92434065	Eh
One Electron Energy	-3296.49078286	Eh
Two Electron Energy	1399.56644221	Eh
Potential Energy	-1370.49640026	Eh
Kinetic Energy	682.54095775	Eh
Virial Ratio	2.00793283
Dispersion correction	-0.026098784	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.18350	-0.16681	0.01669
y	-3.82286	3.40616	-0.41671
z	0.36799	-0.33186	0.03612
μ [Debye]			1.06400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.95544251	Eh
CPCM Dielectric	-0.23376444	Eh
Nuclear Repulsion	1208.96889814	Eh
Zero point vibrational energy	0.36494012	Eh
Dispersion correction	-0.026098784	Eh

Report data

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