/AAA AAA-H_cc_041_OptFreq

Title:	/AAA AAA-H_cc_041_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304288
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_041_OptFreq
N	1.317319	1.915743	-0.400204
H	0.352161	1.636869	-0.142670
C	2.404392	1.291827	0.441384
H	3.318926	1.809401	0.146671
C	2.140041	1.532361	1.916793
C	2.699935	-0.167713	0.067459
H	2.173567	2.599995	2.143900
H	2.926614	1.035880	2.482805
H	1.185403	1.113595	2.228926
O	3.751448	-0.606475	0.456102
N	1.919468	-0.851051	-0.851792
H	2.390438	-1.724987	-1.047826
C	0.464623	-1.002253	-0.854290
H	-0.004240	-0.210757	-1.446025
C	0.143713	-2.350044	-1.509351
C	-0.098462	-0.980355	0.574438
H	0.556986	-2.382585	-2.517934
H	0.580210	-3.157850	-0.919010
H	-0.928796	-2.524811	-1.572906
O	0.642060	-1.087043	1.530877
H	1.351686	2.930505	-0.307226
H	1.454420	1.686446	-1.384736
N	-1.446659	-0.884338	0.733362
H	-1.732345	-0.908849	1.701632
C	-2.455762	-0.486173	-0.221456
H	-2.261363	-0.955022	-1.190471
C	-3.832666	-0.937943	0.262560
C	-2.389289	1.016792	-0.496917
H	-4.082060	-0.463249	1.214008
H	-4.602667	-0.679523	-0.460239
H	-3.825700	-2.018289	0.402271
O	-1.408491	1.708191	-0.298514
O	-3.500001	1.495070	-1.029863
H	-3.388124	2.438213	-1.216642

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	1.509725
N1	H2	1.037123
N1	H22	1.020136
N1	H21	1.019592
C3	C6	1.535390
C3	C5	1.518081
C3	H4	1.091380
C5	H7	1.092037
C5	H8	1.088834
C5	H9	1.088175
C6	N11	1.386038
C6	O10	1.203842
N11	C13	1.462683
N11	H12	1.011932
C13	C16	1.535841
C13	C15	1.532524
C13	H14	1.093823
C15	H18	1.091596
C15	H17	1.090455
C15	H19	1.088512
C16	N23	1.360923
C16	O20	1.214303
N23	C25	1.445165
N23	H24	1.009834
C25	C28	1.529445
C25	C27	1.527819
C25	H26	1.093892
C27	H29	1.092147
C27	H31	1.089365
C27	H30	1.087254
C28	O33	1.321538
C28	O32	1.216290
O33	H34	0.967947

Total SCF energy

	Value	Units
Total Energy	-819.33247724	Eh
Nuclear Repulsion	1255.25719957	Eh
Electronic Energy	-2074.58967681	Eh
One Electron Energy	-3591.34593749	Eh
Two Electron Energy	1516.75626067	Eh
Potential Energy	-1634.56903562	Eh
Kinetic Energy	815.23655838	Eh
Virial Ratio	2.00502421
Dispersion correction	-0.065325509	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33788	2.81815	-1.51974
y	0.09691	2.20607	2.30298
z	-2.02066	0.35512	-1.66554
μ [Debye]			8.19206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33247724	Eh
Final Single Point Energy	-819.40140597
Nuclear Repulsion	1255.25719957	Eh
Zero point vibrational energy	0.29415357	Eh
Dispersion correction	-0.065325509	Eh


Total enthalpy	-819.08766692	Eh
Final Gibbs free energy	-819.14539748	Eh

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