3_gas_hess

Title:	3_gas_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292139
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_gas_hess
C	0.557447	1.299183	-1.798052
N	1.374358	0.817482	-0.683749
C	2.429876	1.743201	-0.261426
C	1.189830	-0.355290	-0.107104
N	2.120125	-1.105331	0.422702
C	1.829269	-2.213841	1.339214
C	3.529072	-1.013191	0.023792
O	-0.042575	-0.919673	-0.084351
C	-1.217490	-0.258294	0.054249
N	-2.207082	-0.802538	-0.603892
C	-2.012359	-1.720230	-1.732217
C	-3.605545	-0.659422	-0.184397
N	-1.299781	0.793128	0.846599
C	-2.258963	1.876687	0.612088
C	-0.455720	0.973064	2.027688
H	1.222611	1.712217	-2.555411
H	-0.120392	2.090330	-1.479008
H	0.000071	0.498663	-2.277185
H	2.818974	1.479881	0.717678
H	3.247483	1.779998	-0.979569
H	1.994123	2.739467	-0.193457
H	0.875770	-2.096536	1.843026
H	1.831727	-3.158577	0.796732
H	2.611273	-2.243036	2.094855
H	3.901670	-2.028066	-0.102623
H	4.126995	-0.520950	0.788802
H	3.639039	-0.499405	-0.925518
H	-2.141396	-2.750252	-1.402114
H	-1.033811	-1.614665	-2.187750
H	-2.766010	-1.496749	-2.484297
H	-4.075872	-1.637097	-0.270540
H	-3.677972	-0.348512	0.852915
H	-4.143733	0.038342	-0.823510
H	-1.734745	2.822369	0.744437
H	-3.086861	1.845873	1.318713
H	-2.646806	1.847826	-0.401955
H	0.299481	1.740521	1.859855
H	0.015962	0.045612	2.341837
H	-1.087744	1.297711	2.853142

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	1.463233
C1	H17	1.089573
C1	H16	1.089327
C1	H18	1.086770
N2	C3	1.466094
N2	C4	1.319835
C3	H21	1.089517
C3	H20	1.088836
C3	H19	1.085992
C4	O8	1.355680
C4	N5	1.307174
N5	C6	1.467442
N5	C7	1.467225
C6	H23	1.089412
C6	H24	1.087831
C6	H22	1.084780
C7	H26	1.088602
C7	H25	1.088477
C7	H27	1.085015
O8	C9	1.355381
C9	N13	1.319120
C9	N10	1.307151
N10	C11	1.467376
N10	C12	1.467023
C11	H28	1.089295
C11	H30	1.087914
C11	H29	1.084532
C12	H33	1.088571
C12	H31	1.088337
C12	H32	1.085323
N13	C14	1.465990
N13	C15	1.462801
C14	H34	1.089328
C14	H35	1.088891
C14	H36	1.086066
C15	H37	1.089719
C15	H39	1.089139
C15	H38	1.086895

Total SCF energy

	Value	Units
Total Energy	-687.72341943	Eh
Nuclear Repulsion	1204.47731172	Eh
Electronic Energy	-1892.20073115	Eh
One Electron Energy	-3288.51914330	Eh
Two Electron Energy	1396.31841215	Eh
Potential Energy	-1370.17399149	Eh
Kinetic Energy	682.45057206	Eh
Virial Ratio	2.00772634
Dispersion correction	-0.025882791	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.16483	-0.15052	0.01431
y	3.65079	-3.35980	0.29099
z	0.30640	-0.28303	0.02337
μ [Debye]			0.74292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.72341943	Eh
Final Single Point Energy	-687.66945212
Nuclear Repulsion	1204.47731172	Eh
Zero point vibrational energy	0.36480447	Eh
Dispersion correction	-0.025882791	Eh


Total enthalpy	-687.28484666	Eh
Final Gibbs free energy	-687.34828851	Eh

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