/AAA AAA-H_ct_033_OptFreq

Title:	/AAA AAA-H_ct_033_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304250
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_ct_033_OptFreq
N	-2.902286	1.673089	-1.089671
H	-3.628493	1.644359	-0.343953
C	-1.742660	0.926391	-0.483080
H	-1.198397	0.414206	-1.273086
C	-0.866262	1.924622	0.268168
C	-2.414973	-0.015864	0.527771
H	-1.478038	2.528175	0.942702
H	-0.136950	1.397628	0.877699
H	-0.316755	2.566655	-0.420214
O	-3.495220	0.340125	0.977344
N	-1.760394	-1.109380	0.969305
H	-2.290609	-1.591432	1.682468
C	-0.803000	-1.957986	0.235789
H	-0.505218	-2.719987	0.958801
C	-1.438408	-2.637462	-0.968739
C	0.475179	-1.197729	-0.162459
H	-2.321495	-3.195312	-0.655924
H	-1.725727	-1.907040	-1.725641
H	-0.732968	-3.326553	-1.432296
O	0.668844	-0.881399	-1.332706
H	-2.655978	2.633767	-1.322359
H	-3.275619	1.217572	-1.921195
N	1.324196	-0.912238	0.835509
H	1.071172	-1.195365	1.767269
C	2.623321	-0.233860	0.672160
H	3.029909	-0.140343	1.677118
C	3.596330	-1.020645	-0.200816
C	2.414086	1.221280	0.210641
H	3.219620	-1.168494	-1.211618
H	4.543820	-0.483573	-0.259528
H	3.783043	-1.998364	0.244633
O	2.551496	2.145975	0.960128
O	2.052083	1.401423	-1.066538
H	1.806612	0.545789	-1.462749

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.506733
N1	H2	1.041296
N1	H22	1.018973
N1	H21	1.018682
C3	C6	1.536772
C3	C5	1.526077
C3	H4	1.087504
C5	H7	1.092494
C5	H9	1.089970
C5	H8	1.086806
C6	N11	1.348778
C6	O10	1.223020
N11	C13	1.474714
N11	H12	1.010991
C13	C16	1.539589
C13	C15	1.521946
C13	H14	1.091818
C15	H18	1.090399
C15	H17	1.090363
C15	H19	1.089668
C16	N23	1.340998
C16	O20	1.227619
N23	C25	1.474654
N23	H24	1.006160
C25	C28	1.540848
C25	C27	1.525734
C25	H26	1.088118
C27	H30	1.090702
C27	H31	1.090514
C27	H29	1.088802
C28	O33	1.339658
C28	O32	1.198196
O33	H34	0.974345

Total SCF energy

	Value	Units
Total Energy	-819.33074293	Eh
Nuclear Repulsion	1255.89676281	Eh
Electronic Energy	-2075.22750574	Eh
One Electron Energy	-3592.59110686	Eh
Two Electron Energy	1517.36360112	Eh
Potential Energy	-1634.55469220	Eh
Kinetic Energy	815.22394927	Eh
Virial Ratio	2.00503763
Dispersion correction	-0.065849123	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.70192	-0.31683	-3.01875
y	-4.62066	3.97686	-0.64380
z	-3.63478	2.79911	-0.83566
μ [Debye]			8.12807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33074293	Eh
Final Single Point Energy	-819.40065643
Nuclear Repulsion	1255.89676281	Eh
Zero point vibrational energy	0.29438183	Eh
Dispersion correction	-0.065849123	Eh


Total enthalpy	-819.08649168	Eh
Final Gibbs free energy	-819.14397665	Eh

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