/AAA AAA-H_tt_025_OptFreq

Title:	/AAA AAA-H_tt_025_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304169
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_tt_025_OptFreq
N	3.375717	-0.968361	0.748940
H	4.116886	-1.650392	0.611426
C	2.096917	-1.336650	0.053351
H	2.363039	-1.611838	-0.969528
C	1.406219	-2.484947	0.766331
C	1.353511	0.013382	0.003211
H	1.124246	-2.206521	1.782744
H	0.514971	-2.789593	0.217261
H	2.057420	-3.359455	0.812352
O	2.028768	1.030622	0.008331
N	0.014257	0.010758	0.001200
H	-0.499261	-0.853250	-0.025433
C	-0.711986	1.270524	0.186277
H	-0.392801	1.977090	-0.579044
C	-2.213330	1.031066	0.102850
C	-0.331478	1.928457	1.523531
H	-2.488803	0.644110	-0.879430
H	-2.545618	0.327905	0.870981
H	-2.735213	1.974273	0.258412
O	-0.332329	3.130422	1.646161
H	3.635669	-0.040742	0.380828
H	3.187610	-0.822711	1.755965
N	-0.041930	1.063734	2.540852
H	-0.005795	0.081642	2.338754
C	0.598324	1.503713	3.755125
H	0.784669	2.574902	3.648805
C	-0.255805	1.257572	5.003371
C	1.946522	0.815725	3.887792
H	-0.466320	0.192806	5.127317
H	0.247481	1.622948	5.897505
H	-1.200426	1.787231	4.888764
O	2.332642	-0.103714	3.184635
O	2.664575	1.303443	4.885621
H	3.495585	0.814901	4.958305

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	1.501603
N1	H22	1.034745
N1	H21	1.031290
N1	H2	1.016567
C3	C6	1.541996
C3	C5	1.517890
C3	H4	1.092168
C5	H9	1.091304
C5	H7	1.090929
C5	H8	1.090234
C6	N11	1.339258
C6	O10	1.220973
N11	C13	1.465842
N11	H12	1.005445
C13	C16	1.538152
C13	C15	1.522608
C13	H14	1.089418
C15	H18	1.093104
C15	H17	1.091098
C15	H19	1.089128
C16	N23	1.366209
C16	O20	1.208205
N23	C25	1.441515
N23	H24	1.003322
C25	C27	1.532397
C25	C28	1.519397
C25	H26	1.092462
C27	H29	1.092431
C27	H30	1.089161
C27	H31	1.089028
C28	O33	1.322547
C28	O32	1.220199
O33	H34	0.966713

Total SCF energy

	Value	Units
Total Energy	-819.35591157	Eh
Nuclear Repulsion	1260.08404023	Eh
Electronic Energy	-2079.43995180	Eh
One Electron Energy	-3601.61897858	Eh
Two Electron Energy	1522.17902678	Eh
Potential Energy	-1634.61527410	Eh
Kinetic Energy	815.25936252	Eh
Virial Ratio	2.00502484
Dispersion correction	-0.063732679	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.86298	6.86252	1.99953
y	-10.95608	7.00281	-3.95327
z	-1.08886	0.35424	-0.73462
μ [Debye]			11.41438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.35591157	Eh
Final Single Point Energy	-819.42387222
Nuclear Repulsion	1260.08404023	Eh
Zero point vibrational energy	0.29354574	Eh
Dispersion correction	-0.063732679	Eh


Total enthalpy	-819.11029772	Eh
Final Gibbs free energy	-819.16809686	Eh

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