/AAA AAA-H_tt_012_OptFreq

Title:	/AAA AAA-H_tt_012_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304181
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_tt_012_OptFreq
N	3.547676	-0.864949	0.033125
H	3.451469	0.188296	0.105021
C	2.109177	-1.290706	-0.085487
H	1.963899	-1.695987	-1.087468
C	1.750816	-2.305830	0.990539
C	1.353188	0.049343	0.054073
H	1.812140	-1.853806	1.981818
H	0.728334	-2.655628	0.853647
H	2.401774	-3.179613	0.926956
O	2.021471	1.069442	0.179921
N	0.018856	0.012435	0.016361
H	-0.415818	-0.895135	0.064429
C	-0.736346	1.099898	0.626645
H	-0.381943	2.037196	0.195108
C	-2.224765	0.910194	0.356908
C	-0.409171	1.096184	2.136635
H	-2.416053	0.885332	-0.716048
H	-2.583887	-0.019770	0.804896
H	-2.802823	1.727135	0.786418
O	0.269532	0.209549	2.629844
H	3.981093	-1.225846	0.881054
H	4.118609	-1.125108	-0.766741
N	-0.926346	2.111505	2.848787
H	-1.371283	2.871886	2.366157
C	-0.654246	2.255985	4.276364
H	-0.992226	3.260141	4.546644
C	-1.384666	1.227433	5.127447
C	0.849651	2.254192	4.554196
H	-1.051325	0.221691	4.877917
H	-1.176204	1.405063	6.181154
H	-2.459145	1.306868	4.959098
O	1.366709	1.751738	5.509990
O	1.529626	2.960705	3.627674
H	2.452604	2.974763	3.910708

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	1.504865
N1	H2	1.060071
N1	H21	1.018372
N1	H22	1.016579
C3	C6	1.544904
C3	C5	1.522081
C3	H4	1.090561
C5	H9	1.091460
C5	H7	1.091201
C5	H8	1.089297
C6	N11	1.335375
C6	O10	1.225986
N11	C13	1.457859
N11	H12	1.007440
C13	C16	1.545033
C13	C15	1.524512
C13	H14	1.091033
C15	H18	1.092930
C15	H17	1.090158
C15	H19	1.089047
C16	N23	1.343692
C16	O20	1.220662
N23	C25	1.460441
N23	H24	1.004530
C25	C28	1.529346
C25	C27	1.521767
C25	H26	1.093440
C27	H31	1.090484
C27	H30	1.088718
C27	H29	1.088530
C28	O33	1.349063
C28	O32	1.197226
O33	H34	0.965502

Total SCF energy

	Value	Units
Total Energy	-819.34742835	Eh
Nuclear Repulsion	1231.73564072	Eh
Electronic Energy	-2051.08306907	Eh
One Electron Energy	-3546.25571768	Eh
Two Electron Energy	1495.17264861	Eh
Potential Energy	-1634.58972290	Eh
Kinetic Energy	815.24229455	Eh
Virial Ratio	2.00503548
Dispersion correction	-0.062003799	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.69734	6.45243	1.75509
y	-9.18460	6.99924	-2.18536
z	-5.86539	2.17867	-3.68671
μ [Debye]			11.77158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34742835	Eh
Final Single Point Energy	-819.41369665
Nuclear Repulsion	1231.73564072	Eh
Zero point vibrational energy	0.29274908	Eh
Dispersion correction	-0.062003799	Eh


Total enthalpy	-819.10075248	Eh
Final Gibbs free energy	-819.15900474	Eh

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