/AAA AAA-H_cc_034_OptFreq

Title:	/AAA AAA-H_cc_034_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304294
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_cc_034_OptFreq
N	2.880477	-1.003038	-1.162202
H	3.090773	-1.978337	-1.363653
C	2.272303	-0.807697	0.200368
H	1.265415	-1.211711	0.157679
C	3.093510	-1.515741	1.263467
C	2.339331	0.717662	0.378271
H	4.106715	-1.115734	1.295086
H	2.634882	-1.353949	2.239286
H	3.123839	-2.591945	1.080282
O	3.455174	1.205298	0.368699
N	1.215933	1.445742	0.537794
H	1.432947	2.427688	0.641397
C	-0.156621	1.185023	0.092137
H	-0.770252	0.873710	0.935140
C	-0.702990	2.501961	-0.475890
C	-0.206885	0.147963	-1.027931
H	-0.691219	3.264752	0.304822
H	-0.076093	2.824758	-1.307592
H	-1.726123	2.376067	-0.816993
O	0.609205	0.201105	-1.951192
H	2.199394	-0.622018	-1.848456
H	3.743475	-0.450683	-1.195693
N	-1.159638	-0.805290	-1.024893
H	-1.182979	-1.322431	-1.890775
C	-2.086961	-1.251727	0.011248
H	-2.623514	-2.091721	-0.436880
C	-1.396973	-1.784993	1.270922
C	-3.180351	-0.226104	0.305728
H	-2.138707	-2.194696	1.953594
H	-0.706921	-2.584264	0.996641
H	-0.845623	-1.009183	1.803107
O	-3.298001	0.836057	-0.237326
O	-4.021513	-0.694903	1.234608
H	-4.726067	-0.044496	1.361903

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	1.504869
N1	H21	1.039228
N1	H22	1.025175
N1	H2	1.017848
C3	C6	1.537160
C3	C5	1.518515
C3	H4	1.085759
C5	H9	1.092104
C5	H8	1.090293
C5	H7	1.089766
C6	N11	1.348173
C6	O10	1.217779
N11	C13	1.466455
N11	H12	1.010963
C13	C15	1.534764
C13	C16	1.527276
C13	H14	1.088169
C15	H17	1.091558
C15	H18	1.090379
C15	H19	1.085818
C16	N23	1.347753
C16	O20	1.233385
N23	C25	1.460418
N23	H24	1.008827
C25	C27	1.532069
C25	C28	1.527784
C25	H26	1.092839
C27	H30	1.090979
C27	H31	1.090454
C27	H29	1.088148
C28	O33	1.337963
C28	O32	1.198722
O33	H34	0.967279

Total SCF energy

	Value	Units
Total Energy	-819.33726326	Eh
Nuclear Repulsion	1247.24171074	Eh
Electronic Energy	-2066.57897400	Eh
One Electron Energy	-3575.43919775	Eh
Two Electron Energy	1508.86022375	Eh
Potential Energy	-1634.57807624	Eh
Kinetic Energy	815.24081298	Eh
Virial Ratio	2.00502483
Dispersion correction	-0.065517836	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.07217	-5.03738	1.03479
y	-6.39235	3.98694	-2.40541
z	3.96225	-4.03968	-0.07742
μ [Debye]			6.65873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33726326	Eh
Final Single Point Energy	-819.40636514
Nuclear Repulsion	1247.24171074	Eh
Zero point vibrational energy	0.29462954	Eh
Dispersion correction	-0.065517836	Eh


Total enthalpy	-819.0923791	Eh
Final Gibbs free energy	-819.14993355	Eh

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