/AAA AAA-H_ct_024_OptFreq

Title:	/AAA AAA-H_ct_024_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304256
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_ct_024_OptFreq
N	-3.732143	-1.576130	0.594860
H	-3.902133	-1.390276	1.581755
C	-2.386520	-1.073635	0.124967
H	-1.654204	-1.175551	0.917783
C	-1.987624	-1.884783	-1.103076
C	-2.690140	0.376456	-0.283336
H	-2.763868	-1.824398	-1.869138
H	-1.056735	-1.496125	-1.504552
H	-1.817788	-2.927879	-0.829263
O	-3.826765	0.587327	-0.695950
N	-1.745508	1.333479	-0.284490
H	-2.106296	2.187355	-0.685808
C	-0.519614	1.505031	0.511297
H	-0.196472	2.519805	0.276482
C	-0.759827	1.411447	2.017592
C	0.589368	0.528635	0.116088
H	-1.535693	2.114295	2.322505
H	-1.050418	0.401700	2.307770
H	0.160359	1.649972	2.552916
O	0.416167	-0.679081	0.185306
H	-4.404752	-1.014964	0.031913
H	-3.848908	-2.572133	0.419749
N	1.759412	1.076078	-0.252806
H	1.883877	2.072456	-0.198126
C	2.938348	0.246987	-0.444485
H	2.689207	-0.560603	-1.132324
C	4.084935	1.082374	-1.007536
C	3.393488	-0.435222	0.842405
H	4.352359	1.890251	-0.321933
H	4.960392	0.451056	-1.150947
H	3.802294	1.510870	-1.969809
O	4.074114	-1.419741	0.854457
O	3.004049	0.217842	1.957327
H	3.386316	-0.259469	2.705899

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	1.511291
N1	H21	1.041259
N1	H2	1.018528
N1	H22	1.017998
C3	C6	1.536769
C3	C5	1.524850
C3	H4	1.084081
C5	H7	1.092269
C5	H9	1.091727
C5	H8	1.085722
C6	N11	1.344702
C6	O10	1.227450
N11	C13	1.471572
N11	H12	1.010113
C13	C16	1.529503
C13	C15	1.528197
C13	H14	1.090562
C15	H19	1.090967
C15	H17	1.090383
C15	H18	1.090062
C16	N23	1.343421
C16	O20	1.222034
N23	C25	1.453968
N23	H24	1.005610
C25	C27	1.526289
C25	C28	1.525991
C25	H26	1.089677
C27	H29	1.092809
C27	H31	1.090626
C27	H30	1.088832
C28	O33	1.349521
C28	O32	1.196944
O33	H34	0.966599

Total SCF energy

	Value	Units
Total Energy	-819.34121033	Eh
Nuclear Repulsion	1231.17162863	Eh
Electronic Energy	-2050.51283896	Eh
One Electron Energy	-3544.15562946	Eh
Two Electron Energy	1493.64279050	Eh
Potential Energy	-1635.27547916	Eh
Kinetic Energy	815.93426883	Eh
Virial Ratio	2.00417551
Dispersion correction	-0.061843434	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.46572	1.82535	-3.64037
y	0.46581	-0.58439	-0.11857
z	-0.40530	1.20757	0.80227
μ [Debye]			9.47993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34121033	Eh
Final Single Point Energy	-819.40694811
Nuclear Repulsion	1231.17162863	Eh
Zero point vibrational energy	0.29360879	Eh
Dispersion correction	-0.061843434	Eh


Total enthalpy	-819.09225675	Eh
Final Gibbs free energy	-819.1530594	Eh

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