/AAA AAA-H_cc_000_OptFreq

Title:	/AAA AAA-H_cc_000_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304327
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_000_OptFreq
N	3.115924	0.051589	1.373276
H	3.792461	-0.494113	1.906064
C	3.178352	-0.377437	-0.070548
H	4.201221	-0.199474	-0.399477
C	2.858409	-1.865799	-0.165264
C	2.332227	0.414205	-1.089391
H	1.843473	-2.081511	0.169601
H	2.965868	-2.175511	-1.203300
H	3.556306	-2.449806	0.438254
O	2.747335	0.385089	-2.225156
N	1.163711	1.054866	-0.786803
H	0.767001	1.505701	-1.599236
C	0.457022	1.234535	0.473355
H	1.135582	1.632076	1.229805
C	-0.643918	2.280154	0.313314
C	0.008427	-0.110882	1.067627
H	-0.184821	3.258121	0.166194
H	-1.299635	2.083879	-0.532872
H	-1.253634	2.324964	1.216285
O	0.667116	-0.554346	2.025544
H	3.359906	1.032896	1.490715
H	2.140751	-0.141416	1.790743
N	-1.005572	-0.815862	0.571528
H	-1.208187	-1.661531	1.087841
C	-1.843140	-0.543891	-0.590473
H	-1.298491	0.090447	-1.283896
C	-2.193636	-1.858600	-1.287391
C	-3.131263	0.189323	-0.228451
H	-2.734487	-2.521420	-0.609021
H	-1.285148	-2.357099	-1.626230
H	-2.826639	-1.660774	-2.152075
O	-3.614590	1.048636	-0.910046
O	-3.668577	-0.274672	0.909072
H	-4.508292	0.182584	1.055546

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	1.507511
N1	H22	1.078189
N1	H2	1.019488
N1	H21	1.017980
C3	C6	1.542941
C3	C5	1.525305
C3	H4	1.089094
C5	H9	1.091952
C5	H7	1.090303
C5	H8	1.088571
C6	N11	1.366541
C6	O10	1.209597
N11	C13	1.455915
N11	H12	1.010286
C13	C16	1.537707
C13	C15	1.526762
C13	H14	1.091192
C15	H19	1.090467
C15	H17	1.090337
C15	H18	1.088356
C16	N23	1.330904
C16	O20	1.244241
N23	C25	1.457990
N23	H24	1.011330
C25	C27	1.528726
C25	C28	1.525753
C25	H26	1.086215
C27	H29	1.091804
C27	H30	1.090258
C27	H31	1.089728
C28	O33	1.340879
C28	O32	1.198581
O33	H34	0.967295

Total SCF energy

	Value	Units
Total Energy	-819.33024212	Eh
Nuclear Repulsion	1239.89177883	Eh
Electronic Energy	-2059.22202094	Eh
One Electron Energy	-3560.33555847	Eh
Two Electron Energy	1501.11353753	Eh
Potential Energy	-1634.54596277	Eh
Kinetic Energy	815.21572065	Eh
Virial Ratio	2.00504716
Dispersion correction	-0.064579697	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.42807	-4.21834	2.20973
y	-3.57337	3.30142	-0.27195
z	1.42659	0.55556	1.98216
μ [Debye]			7.57686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33024212	Eh
Nuclear Repulsion	1239.89177883	Eh
Zero point vibrational energy	0.29363619	Eh
Dispersion correction	-0.064579697	Eh

Report data

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