/AAA AAA-H_tt_033_OptFreq

Title:	/AAA AAA-H_tt_033_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304162
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_tt_033_OptFreq
N	2.444601	-1.294698	-1.695022
H	2.744899	-2.193601	-2.065886
C	2.038505	-1.368695	-0.237097
H	1.327896	-2.191746	-0.158519
C	3.248553	-1.570772	0.648731
C	1.366253	0.005944	-0.076035
H	3.916775	-0.711516	0.576136
H	2.925644	-1.662002	1.685884
H	3.787799	-2.481935	0.382642
O	2.059942	0.994193	-0.182686
N	0.013021	-0.006757	0.008252
H	-0.416718	-0.916888	-0.000956
C	-0.767918	1.028593	-0.655772
H	-1.812337	0.723011	-0.553646
C	-0.601549	2.421781	-0.048653
C	-0.462539	0.967324	-2.167901
H	-0.781756	2.367487	1.024587
H	0.399209	2.810489	-0.217685
H	-1.330018	3.113756	-0.473153
O	0.359340	0.184517	-2.647964
H	1.638410	-0.898731	-2.236815
H	3.208090	-0.620948	-1.779453
N	-1.183498	1.797560	-2.933680
H	-1.919332	2.316203	-2.486202
C	-1.279986	1.618128	-4.375284
H	-2.091764	2.271797	-4.706101
C	-0.002023	2.024003	-5.110617
C	-1.771417	0.181079	-4.654586
H	0.804861	1.318221	-4.924329
H	-0.172014	2.102272	-6.187270
H	0.310484	3.011338	-4.771898
O	-2.307941	-0.489508	-3.822052
O	-1.609377	-0.269331	-5.906577
H	-1.145286	0.367243	-6.458121

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	1.515234
N1	H21	1.048939
N1	H22	1.021755
N1	H2	1.017716
C3	C6	1.538667
C3	C5	1.513190
C3	H4	1.090208
C5	H9	1.091699
C5	H7	1.090922
C5	H8	1.090082
C6	N11	1.355914
C6	O10	1.212112
N11	C13	1.456964
N11	H12	1.006528
C13	C16	1.543873
C13	C15	1.528805
C13	H14	1.092987
C15	H19	1.090732
C15	H17	1.089618
C15	H18	1.086822
C16	N23	1.339959
C16	O20	1.232369
N23	C25	1.455929
N23	H24	1.005325
C25	C28	1.544223
C25	C27	1.529261
C25	H26	1.093484
C27	H30	1.092797
C27	H31	1.089597
C27	H29	1.088069
C28	O33	1.340376
C28	O32	1.196101
O33	H34	0.961669

Total SCF energy

	Value	Units
Total Energy	-819.34120627	Eh
Nuclear Repulsion	1234.02610526	Eh
Electronic Energy	-2053.36731153	Eh
One Electron Energy	-3549.92417288	Eh
Two Electron Energy	1496.55686135	Eh
Potential Energy	-1634.58567220	Eh
Kinetic Energy	815.24446593	Eh
Virial Ratio	2.00502517
Dispersion correction	-0.063447150	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.73256	-6.77916	1.95340
y	1.89793	-2.73284	-0.83492
z	4.98633	-4.49297	0.49335
μ [Debye]			5.54336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34120627	Eh
Final Single Point Energy	-819.40836572
Nuclear Repulsion	1234.02610526	Eh
Zero point vibrational energy	0.29386747	Eh
Dispersion correction	-0.063447150	Eh


Total enthalpy	-819.09493083	Eh
Final Gibbs free energy	-819.15279719	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License