/AAA AAA-H_tc_023_OptFreq

Title:	/AAA AAA-H_tc_023_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304221
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_tc_023_OptFreq
N	-2.732989	-1.635626	-0.620452
H	-3.648857	-2.057425	-0.487602
C	-2.673865	-0.211261	-0.146623
H	-3.491937	0.314170	-0.644726
C	-2.825714	-0.133756	1.361522
C	-1.374411	0.313628	-0.786872
H	-2.005857	-0.629829	1.880492
H	-2.873321	0.909285	1.677431
H	-3.766423	-0.591397	1.672673
O	-1.092671	-0.093999	-1.902470
N	-0.618796	1.164279	-0.073242
H	-0.963981	1.502008	0.810220
C	0.544891	1.842743	-0.652271
H	0.712976	1.364920	-1.619204
C	0.272346	3.325571	-0.850194
C	1.802775	1.625657	0.207531
H	-0.591622	3.454602	-1.502998
H	0.084898	3.818626	0.104770
H	1.135861	3.808425	-1.303375
O	2.462110	2.555257	0.600382
H	-2.468780	-1.632657	-1.613004
H	-1.999165	-2.173799	-0.123798
N	2.173586	0.325635	0.515964
H	3.115913	0.282926	0.879227
C	1.629712	-0.899392	-0.043980
H	1.177281	-0.721006	-1.020291
C	2.723781	-1.959248	-0.189862
C	0.515224	-1.456345	0.839980
H	3.196588	-2.166695	0.773076
H	2.298485	-2.886252	-0.571726
H	3.484133	-1.607961	-0.887151
O	-0.313647	-2.239733	0.427900
O	0.488657	-1.047201	2.100666
H	1.185301	-0.380548	2.217671

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	1.502273
N1	H22	1.036722
N1	H21	1.027120
N1	H2	1.017044
C3	C6	1.540782
C3	C5	1.517750
C3	H4	1.092440
C5	H9	1.091414
C5	H8	1.090871
C5	H7	1.089763
C6	N11	1.343067
C6	O10	1.220695
N11	C13	1.466204
N11	H12	1.006836
C13	C16	1.539044
C13	C15	1.520603
C13	H14	1.091571
C15	H18	1.090961
C15	H17	1.090524
C15	H19	1.088200
C16	N23	1.386611
C16	O20	1.205492
N23	C25	1.452593
N23	H24	1.010824
C25	C27	1.530217
C25	C28	1.527634
C25	H26	1.090733
C27	H29	1.092625
C27	H31	1.089839
C27	H30	1.089052
C28	O33	1.325682
C28	O32	1.212656
O33	H34	0.971303

Total SCF energy

	Value	Units
Total Energy	-819.34834125	Eh
Nuclear Repulsion	1284.30085329	Eh
Electronic Energy	-2103.64919454	Eh
One Electron Energy	-3648.98751607	Eh
Two Electron Energy	1545.33832153	Eh
Potential Energy	-1634.60142337	Eh
Kinetic Energy	815.25308212	Eh
Virial Ratio	2.00502330
Dispersion correction	-0.066802936	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.80688	2.91269	-2.89419
y	-0.52111	-0.86970	-1.39081
z	-0.79643	0.74572	-0.05071
μ [Debye]			8.16280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34834125	Eh
Final Single Point Energy	-819.4199657
Nuclear Repulsion	1284.30085329	Eh
Zero point vibrational energy	0.29450627	Eh
Dispersion correction	-0.066802936	Eh


Total enthalpy	-819.10566457	Eh
Final Gibbs free energy	-819.16251584	Eh

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