/AAA AAA-H_cc_027_OptFreq

Title:	/AAA AAA-H_cc_027_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304301
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_cc_027_OptFreq
N	2.912342	1.440029	-0.008292
H	3.635668	1.967052	0.478130
C	3.168686	-0.029568	0.170572
H	4.073226	-0.269873	-0.388241
C	3.385281	-0.289827	1.658098
C	2.102557	-1.004505	-0.365330
H	2.499022	-0.015484	2.232971
H	3.586839	-1.348315	1.802121
H	4.240954	0.280129	2.027435
O	2.427727	-2.169293	-0.302643
N	0.883795	-0.660407	-0.878482
H	0.312697	-1.487837	-0.988520
C	0.137275	0.584820	-0.974850
H	0.807490	1.382119	-1.294728
C	-0.901085	0.475419	-2.081969
C	-0.301180	1.057158	0.425625
H	-0.379268	0.284039	-3.019787
H	-1.601183	-0.340007	-1.922242
H	-1.447455	1.412035	-2.184381
O	0.581925	1.649945	1.078912
H	2.932394	1.721574	-0.985044
H	1.949227	1.671226	0.437409
N	-1.490758	0.900410	1.015971
H	-1.462860	1.307291	1.940481
C	-2.764881	0.251319	0.703699
H	-3.269900	0.189553	1.671472
C	-3.689680	1.052014	-0.217484
C	-2.595511	-1.203704	0.290058
H	-3.341299	1.067994	-1.246428
H	-4.684452	0.610065	-0.201320
H	-3.759571	2.076968	0.146355
O	-1.544796	-1.770017	0.143123
O	-3.784819	-1.786145	0.135533
H	-3.645185	-2.717203	-0.087272

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	1.502471
N1	H22	1.086136
N1	H2	1.018607
N1	H21	1.016717
C3	C6	1.540884
C3	C5	1.525576
C3	H4	1.090051
C5	H9	1.092445
C5	H7	1.091420
C5	H8	1.087090
C6	N11	1.366422
C6	O10	1.210949
N11	C13	1.455050
N11	H12	1.011386
C13	C16	1.541647
C13	C15	1.521799
C13	H14	1.089585
C15	H17	1.090148
C15	H19	1.089155
C15	H18	1.086540
C16	N23	1.337226
C16	O20	1.248221
N23	C25	1.463633
N23	H24	1.010470
C25	C27	1.531321
C25	C28	1.522129
C25	H26	1.093364
C27	H31	1.089860
C27	H30	1.088647
C27	H29	1.086439
C28	O33	1.333255
C28	O32	1.202623
O33	H34	0.967475

Total SCF energy

	Value	Units
Total Energy	-819.32828927	Eh
Nuclear Repulsion	1242.69305448	Eh
Electronic Energy	-2062.02134376	Eh
One Electron Energy	-3566.70983466	Eh
Two Electron Energy	1504.68849091	Eh
Potential Energy	-1634.54417344	Eh
Kinetic Energy	815.21588417	Eh
Virial Ratio	2.00504456
Dispersion correction	-0.064403500	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.99615	-1.25988	0.73627
y	8.94503	-6.46885	2.47618
z	-2.37238	2.07664	-0.29574
μ [Debye]			6.60919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32828927	Eh
Nuclear Repulsion	1242.69305448	Eh
Zero point vibrational energy	0.2940562	Eh
Dispersion correction	-0.064403500	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License