/AAA AAA-H_cc_016_OptFreq

Title:	/AAA AAA-H_cc_016_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304312
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_016_OptFreq
N	3.385568	1.196194	0.263421
H	2.365206	1.575745	0.387110
C	3.417157	-0.243998	0.684503
H	4.430413	-0.607388	0.515778
C	3.076055	-0.328680	2.169243
C	2.535086	-1.222328	-0.109884
H	2.076067	0.059080	2.367388
H	3.124882	-1.370465	2.479107
H	3.797656	0.238943	2.760677
O	2.821483	-2.390089	0.028632
N	1.474365	-0.870588	-0.902321
H	1.058081	-1.697889	-1.305123
C	0.835042	0.390473	-1.263897
H	1.591077	1.119128	-1.561276
C	-0.033962	0.163547	-2.495563
C	0.179983	1.044359	-0.032901
H	0.612288	-0.055286	-3.345823
H	-0.714609	-0.677873	-2.370984
H	-0.612150	1.057180	-2.730841
O	0.925568	1.763903	0.664649
H	4.002907	1.734331	0.869432
H	3.708304	1.326029	-0.692361
N	-1.083932	0.885305	0.331727
H	-1.348622	1.402078	1.166729
C	-2.170440	0.075517	-0.206407
H	-2.290010	0.247928	-1.274102
C	-2.007763	-1.417276	0.090146
C	-3.436535	0.591858	0.473198
H	-1.957880	-1.585252	1.167069
H	-2.852130	-1.973436	-0.315047
H	-1.091662	-1.803403	-0.354254
O	-3.431731	1.336249	1.416130
O	-4.528973	0.087944	-0.098605
H	-5.304972	0.413444	0.379005

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	1.500820
N1	H2	1.095672
N1	H21	1.018797
N1	H22	1.017121
C3	C6	1.538255
C3	C5	1.525770
C3	H4	1.089591
C5	H9	1.092107
C5	H7	1.090686
C5	H8	1.087987
C6	N11	1.369966
C6	O10	1.210320
N11	C13	1.459365
N11	H12	1.009935
C13	C16	1.540136
C13	C15	1.524357
C13	H14	1.091312
C15	H17	1.090169
C15	H19	1.090063
C15	H18	1.089398
C16	N23	1.325041
C16	O20	1.249086
N23	C25	1.458028
N23	H24	1.017027
C25	C27	1.530633
C25	C28	1.526914
C25	H26	1.088115
C27	H29	1.091085
C27	H30	1.089243
C27	H31	1.088957
C28	O33	1.332032
C28	O32	1.201358
O33	H34	0.967593

Total SCF energy

	Value	Units
Total Energy	-819.33391484	Eh
Nuclear Repulsion	1215.32300200	Eh
Electronic Energy	-2034.65691685	Eh
One Electron Energy	-3511.46800874	Eh
Two Electron Energy	1476.81109189	Eh
Potential Energy	-1634.54283257	Eh
Kinetic Energy	815.20891773	Eh
Virial Ratio	2.00506005
Dispersion correction	-0.063586953	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.07848	-6.21680	1.86168
y	-1.83865	2.98565	1.14700
z	-3.00657	1.99375	-1.01282
μ [Debye]			6.12530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33391484	Eh
Nuclear Repulsion	1215.323002	Eh
Zero point vibrational energy	0.29343844	Eh
Dispersion correction	-0.063586953	Eh

Report data

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