/AAA AAA-H_ct_004_OptFreq

Title:	/AAA AAA-H_ct_004_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304276
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_004_OptFreq
N	-1.838892	1.909855	0.688958
H	-0.814802	2.060233	0.714033
C	-2.096007	0.436403	0.734779
H	-1.320498	-0.002557	1.357703
C	-3.484676	0.143359	1.289208
C	-2.022841	0.007154	-0.740132
H	-4.254114	0.620079	0.679147
H	-3.663428	-0.931731	1.281703
H	-3.570227	0.487730	2.321331
O	-2.367753	0.815968	-1.586384
N	-1.635776	-1.252530	-1.009643
H	-1.699905	-1.524143	-1.980078
C	-0.930995	-2.130788	-0.077482
H	-1.550909	-2.326099	0.799101
C	-0.607893	-3.454235	-0.762055
C	0.345415	-1.471180	0.463144
H	-1.525988	-3.954868	-1.072015
H	0.023991	-3.297929	-1.639348
H	-0.076809	-4.104901	-0.068363
O	0.660508	-1.582026	1.631871
H	-2.215733	2.234358	-0.214721
H	-2.279202	2.405098	1.460524
N	1.077925	-0.750646	-0.422515
H	0.761400	-0.632057	-1.368855
C	2.276734	-0.068203	0.005212
H	2.898297	-0.758991	0.576723
C	3.051616	0.463961	-1.200180
C	1.938264	1.086418	0.939561
H	2.444905	1.169289	-1.773134
H	3.957614	0.971640	-0.872955
H	3.337381	-0.365261	-1.847508
O	0.872928	1.669381	0.985968
O	2.977434	1.429465	1.681649
H	2.743398	2.187033	2.235414

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	1.496419
N1	H2	1.035376
N1	H21	1.031478
N1	H22	1.017080
C3	C6	1.537846
C3	C5	1.523702
C3	H4	1.087260
C5	H7	1.091545
C5	H9	1.091416
C5	H8	1.089875
C6	N11	1.345087
C6	O10	1.220363
N11	C13	1.461840
N11	H12	1.009767
C13	C16	1.535116
C13	C15	1.524647
C13	H14	1.091255
C15	H18	1.092407
C15	H17	1.090691
C15	H19	1.089323
C16	N23	1.356515
C16	O20	1.215522
N23	C25	1.444237
N23	H24	1.004893
C25	C27	1.528598
C25	C28	1.523391
C25	H26	1.090942
C27	H29	1.092640
C27	H31	1.090094
C27	H30	1.088874
C28	O33	1.322214
C28	O32	1.215294
O33	H34	0.967129

Total SCF energy

	Value	Units
Total Energy	-819.36795743	Eh
Nuclear Repulsion	1265.54577512	Eh
Electronic Energy	-2084.91373255	Eh
One Electron Energy	-3611.82975328	Eh
Two Electron Energy	1526.91602073	Eh
Potential Energy	-1635.32355791	Eh
Kinetic Energy	815.95560048	Eh
Virial Ratio	2.00418204
Dispersion correction	-0.064475353	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57437	3.44997	-1.12440
y	-3.20411	4.43519	1.23108
z	-2.43689	2.52925	0.09236
μ [Debye]			4.24439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.36795743	Eh
Final Single Point Energy	-819.43243294
Nuclear Repulsion	1265.54577512	Eh
Zero point vibrational energy	0.2939895	Eh
Dispersion correction	-0.064475353	Eh


Total enthalpy	-819.11969246	Eh
Final Gibbs free energy	-819.18173274	Eh

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