/AAA AAA-H_tc_027_OptFreq

Title:	/AAA AAA-H_tc_027_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304217
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_027_OptFreq
N	4.333036	-0.492578	0.273078
H	5.163060	-0.144974	-0.201945
C	3.158641	-0.688335	-0.645017
H	3.499157	-0.565722	-1.672948
C	2.522016	-2.053710	-0.423515
C	2.217569	0.465194	-0.226601
H	2.172830	-2.151960	0.606836
H	1.662114	-2.175292	-1.081388
H	3.225698	-2.856598	-0.649020
O	2.521304	1.099971	0.778440
N	1.127660	0.673871	-0.956085
H	0.981892	0.144244	-1.799828
C	0.150808	1.710078	-0.592656
H	0.697231	2.640717	-0.441394
C	-0.859320	1.892591	-1.719190
C	-0.502097	1.465843	0.781479
H	-0.369284	2.309534	-2.600532
H	-1.338779	0.954017	-2.003268
H	-1.636892	2.584435	-1.398440
O	-0.608901	2.399278	1.537938
H	3.957278	0.258573	0.926266
H	4.577079	-1.334919	0.789292
N	-0.884188	0.191959	1.141495
H	-1.352875	0.218395	2.037943
C	-1.397055	-0.823192	0.245530
H	-0.725173	-0.942355	-0.604032
C	-1.499299	-2.161050	0.980115
C	-2.768304	-0.441560	-0.311877
H	-2.180926	-2.076004	1.829070
H	-1.875689	-2.937330	0.315436
H	-0.519318	-2.454187	1.357927
O	-3.461935	0.436228	0.114493
O	-3.099950	-1.228490	-1.353614
H	-3.989513	-0.980568	-1.640697

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	1.503470
N1	H21	1.063991
N1	H22	1.017631
N1	H2	1.017554
C3	C6	1.546389
C3	C5	1.522696
C3	H4	1.089783
C5	H7	1.092340
C5	H9	1.091169
C5	H8	1.089500
C6	N11	1.328004
C6	O10	1.226908
N11	C13	1.469709
N11	H12	1.006805
C13	C16	1.540838
C13	C15	1.524057
C13	H14	1.089746
C15	H18	1.091560
C15	H17	1.091211
C15	H19	1.089104
C16	N23	1.377819
C16	O20	1.206208
N23	C25	1.447866
N23	H24	1.011922
C25	C27	1.529684
C25	C28	1.528617
C25	H26	1.089670
C27	H29	1.092050
C27	H31	1.090428
C27	H30	1.089072
C28	O33	1.347020
C28	O32	1.197258
O33	H34	0.967060

Total SCF energy

	Value	Units
Total Energy	-819.32704429	Eh
Nuclear Repulsion	1230.92055621	Eh
Electronic Energy	-2050.24760049	Eh
One Electron Energy	-3543.32526041	Eh
Two Electron Energy	1493.07765992	Eh
Potential Energy	-1634.54088933	Eh
Kinetic Energy	815.21384504	Eh
Virial Ratio	2.00504555
Dispersion correction	-0.063252193	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.13981	-4.81830	5.32151
y	-11.16844	8.14816	-3.02028
z	-5.41915	3.47933	-1.93981
μ [Debye]			16.31579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32704429	Eh
Final Single Point Energy	-819.39601511
Nuclear Repulsion	1230.92055621	Eh
Zero point vibrational energy	0.29258943	Eh
Dispersion correction	-0.063252193	Eh


Total enthalpy	-819.08122524	Eh
Final Gibbs free energy	-819.14014466	Eh

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