/AAA AAA-H_tc_001_OptFreq

Title:	/AAA AAA-H_tc_001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304241
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_tc_001_OptFreq
N	-2.792308	-1.520985	-0.639105
H	-1.958753	-2.040864	-0.312804
C	-2.793067	-0.180181	0.039608
H	-3.684935	0.344997	-0.308802
C	-2.809437	-0.334159	1.548729
C	-1.579269	0.511364	-0.608140
H	-1.907427	-0.828271	1.909757
H	-2.897803	0.644466	2.021957
H	-3.679347	-0.911001	1.867608
O	-1.358605	0.259775	-1.786141
N	-0.831694	1.308022	0.157593
H	-1.095270	1.472754	1.115038
C	0.358320	2.006257	-0.341875
H	0.488755	1.681271	-1.373062
C	0.172513	3.513128	-0.289390
C	1.562611	1.566271	0.511598
H	-0.682334	3.800202	-0.902713
H	0.020798	3.850248	0.735896
H	1.063697	4.011281	-0.669098
O	2.048198	2.312573	1.331495
H	-3.645495	-2.050367	-0.478322
H	-2.645126	-1.342025	-1.639982
N	2.062791	0.306605	0.320693
H	2.854736	0.096596	0.911183
C	1.562022	-0.766527	-0.516044
H	0.790960	-0.385888	-1.179792
C	2.680345	-1.398544	-1.344299
C	0.896597	-1.818357	0.367643
H	3.480625	-1.764591	-0.700261
H	2.300983	-2.234834	-1.934237
H	3.088706	-0.650343	-2.022977
O	-0.274029	-2.150782	0.315037
O	1.740808	-2.351913	1.238768
H	1.279749	-3.009780	1.777414

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	1.502800
N1	H2	1.035162
N1	H22	1.027348
N1	H21	1.016870
C3	C6	1.539843
C3	C5	1.517044
C3	H4	1.092076
C5	H9	1.091409
C5	H8	1.090624
C5	H7	1.090005
C6	N11	1.334121
C6	O10	1.224613
N11	C13	1.467356
N11	H12	1.006633
C13	C16	1.540234
C13	C15	1.519190
C13	H14	1.089025
C15	H17	1.090569
C15	H18	1.089898
C15	H19	1.089286
C16	N23	1.368716
C16	O20	1.210369
N23	C25	1.450004
N23	H24	1.009930
C25	C27	1.528430
C25	C28	1.526447
C25	H26	1.086271
C27	H30	1.091478
C27	H29	1.090515
C27	H31	1.089572
C28	O33	1.325229
C28	O32	1.218047
O33	H34	0.967215

Total SCF energy

	Value	Units
Total Energy	-819.35226315	Eh
Nuclear Repulsion	1260.16066338	Eh
Electronic Energy	-2079.51292653	Eh
One Electron Energy	-3601.45732351	Eh
Two Electron Energy	1521.94439698	Eh
Potential Energy	-1634.60460203	Eh
Kinetic Energy	815.25233888	Eh
Virial Ratio	2.00502902
Dispersion correction	-0.064194065	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.84643	3.48138	-3.36505
y	0.00426	-2.40849	-2.40424
z	-1.57284	1.56360	-0.00925
μ [Debye]			10.51211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.35226315	Eh
Final Single Point Energy	-819.42062767
Nuclear Repulsion	1260.16066338	Eh
Zero point vibrational energy	0.29434032	Eh
Dispersion correction	-0.064194065	Eh


Total enthalpy	-819.10627159	Eh
Final Gibbs free energy	-819.16391261	Eh

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