/AAA AAA-H_ct_000_OptFreq

Title:	/AAA AAA-H_ct_000_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304280
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_000_OptFreq
N	1.029753	-1.964442	-0.646756
H	0.509631	-2.728423	-0.215562
C	1.724135	-1.124645	0.387555
H	0.942356	-0.780278	1.057575
C	2.756918	-1.950042	1.134757
C	2.389882	-0.016045	-0.440382
H	3.525273	-2.313594	0.451676
H	3.240784	-1.327870	1.888008
H	2.284675	-2.791396	1.645159
O	3.163094	-0.356215	-1.312634
N	2.092848	1.274830	-0.157416
H	2.529363	1.928590	-0.791408
C	0.911112	1.736514	0.546430
H	1.003089	1.510879	1.613835
C	0.783809	3.250194	0.370897
C	-0.350095	1.031129	0.020392
H	1.679243	3.744619	0.748199
H	-0.074790	3.634829	0.920339
H	0.656365	3.499951	-0.684303
O	-0.365534	0.423804	-1.045590
H	0.354881	-1.357766	-1.133611
H	1.722178	-2.306760	-1.315818
N	-1.430393	1.094019	0.818562
H	-1.349631	1.524396	1.723520
C	-2.639425	0.347343	0.505895
H	-3.236289	0.324498	1.421788
C	-3.454875	1.005174	-0.606946
C	-2.254557	-1.122866	0.249232
H	-2.924061	0.970420	-1.558221
H	-4.437589	0.537492	-0.712771
H	-3.636918	2.048295	-0.351050
O	-1.331792	-1.657655	0.810996
O	-3.008309	-1.815432	-0.600327
H	-3.677102	-1.264535	-1.020810

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	1.502406
N1	H21	1.029823
N1	H22	1.021899
N1	H2	1.019864
C3	C6	1.535478
C3	C5	1.518628
C3	H4	1.085677
C5	H9	1.091513
C5	H7	1.090477
C5	H8	1.090235
C6	N11	1.354495
C6	O10	1.214247
N11	C13	1.450879
N11	H12	1.009898
C13	C16	1.537832
C13	C15	1.529132
C13	H14	1.094863
C15	H19	1.091818
C15	H17	1.090236
C15	H18	1.089506
C16	N23	1.344647
C16	O20	1.226947
N23	C25	1.455007
N23	H24	1.005334
C25	C28	1.541270
C25	C27	1.528436
C25	H26	1.093448
C27	H30	1.093459
C27	H29	1.089906
C27	H31	1.089369
C28	O33	1.330241
C28	O32	1.205435
O33	H34	0.963108

Total SCF energy

	Value	Units
Total Energy	-819.35437930	Eh
Nuclear Repulsion	1272.06865270	Eh
Electronic Energy	-2091.42303200	Eh
One Electron Energy	-3625.00620802	Eh
Two Electron Energy	1533.58317602	Eh
Potential Energy	-1634.61657610	Eh
Kinetic Energy	815.26219680	Eh
Virial Ratio	2.00501947
Dispersion correction	-0.066404773	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59363	-0.38181	-0.97544
y	4.94424	-4.64956	0.29468
z	3.74854	-2.81958	0.92895
μ [Debye]			3.50479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.3543793	Eh
Final Single Point Energy	-819.42471097
Nuclear Repulsion	1272.0686527	Eh
Zero point vibrational energy	0.29457376	Eh
Dispersion correction	-0.066404773	Eh


Total enthalpy	-819.11048138	Eh
Final Gibbs free energy	-819.16761787	Eh

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