/AAA AAA-H_cc_046_OptFreq

Title:	/AAA AAA-H_cc_046_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304283
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_046_OptFreq
N	-3.189982	1.537417	0.078161
H	-3.386824	2.287990	0.736642
C	-2.619642	0.308879	0.733031
H	-1.603736	0.549801	1.033944
C	-3.467133	-0.108410	1.922325
C	-2.713077	-0.718139	-0.405689
H	-4.486446	-0.334092	1.607458
H	-3.041316	-1.007537	2.368203
H	-3.479666	0.670180	2.687688
O	-3.803636	-0.843744	-0.932010
N	-1.622712	-1.426934	-0.751682
H	-1.791344	-2.041555	-1.535663
C	-0.234403	-1.063645	-0.514109
H	-0.024382	-1.111356	0.558370
C	0.633979	-2.103791	-1.227795
C	0.021885	0.389347	-0.983583
H	0.249156	-3.096388	-0.993173
H	0.604709	-1.960524	-2.309617
H	1.663266	-2.080788	-0.886015
O	-0.899729	1.082224	-1.409156
H	-2.516439	1.839088	-0.640847
H	-4.053689	1.240771	-0.393084
N	1.262697	0.918612	-0.883788
H	1.328403	1.846917	-1.276479
C	2.481110	0.360302	-0.298713
H	2.836176	-0.492301	-0.872300
C	3.569137	1.432323	-0.293949
C	2.221766	-0.146830	1.123309
H	3.272162	2.311186	0.284081
H	4.481983	1.028878	0.142771
H	3.788131	1.746025	-1.315656
O	2.549508	-1.230375	1.499780
O	1.560445	0.706818	1.939691
H	1.443068	1.560273	1.509328

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	1.504476
N1	H21	1.030358
N1	H22	1.027648
N1	H2	1.017695
C3	C6	1.536288
C3	C5	1.518812
C3	H4	1.086580
C5	H9	1.091852
C5	H7	1.090446
C5	H8	1.090209
C6	N11	1.345733
C6	O10	1.217419
N11	C13	1.454586
N11	H12	1.010357
C13	C16	1.548314
C13	C15	1.531450
C13	H14	1.093890
C15	H18	1.091660
C15	H17	1.090131
C15	H19	1.084792
C16	N23	1.352662
C16	O20	1.229050
N23	C25	1.462379
N23	H24	1.010086
C25	C28	1.531858
C25	C27	1.527434
C25	H26	1.087201
C27	H29	1.093029
C27	H31	1.090987
C27	H30	1.089394
C28	O33	1.353713
C28	O32	1.192986
O33	H34	0.963003

Total SCF energy

	Value	Units
Total Energy	-819.33680595	Eh
Nuclear Repulsion	1239.41796002	Eh
Electronic Energy	-2058.75476597	Eh
One Electron Energy	-3559.18776326	Eh
Two Electron Energy	1500.43299728	Eh
Potential Energy	-1635.26370458	Eh
Kinetic Energy	815.92689863	Eh
Virial Ratio	2.00417918
Dispersion correction	-0.065264729	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.31203	-1.49887	-1.18684
y	3.28530	-0.76124	2.52405
z	0.87942	-0.93307	-0.05366
μ [Debye]			7.09080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33680595	Eh
Final Single Point Energy	-819.40280841
Nuclear Repulsion	1239.41796002	Eh
Zero point vibrational energy	0.29405538	Eh
Dispersion correction	-0.065264729	Eh


Total enthalpy	-819.08856798	Eh
Final Gibbs free energy	-819.15064575	Eh

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