/AAA AAA-H_tt_035_OptFreq

Title:	/AAA AAA-H_tt_035_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304160
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_035_OptFreq
N	3.476313	-0.933333	0.027729
H	3.991072	-1.137703	-0.824976
C	2.032660	-1.351049	-0.029134
H	1.853816	-1.827023	-0.993090
C	1.682225	-2.281929	1.122007
C	1.291741	0.005698	0.035660
H	1.861406	-1.794824	2.083314
H	0.627459	-2.551016	1.075981
H	2.262141	-3.204740	1.068778
O	1.981673	1.018083	0.186106
N	-0.020449	-0.029178	-0.062811
H	-0.545694	-0.896067	-0.140218
C	-0.882422	1.142775	0.024918
H	-0.572649	1.743561	0.883191
C	-0.837533	1.977689	-1.255580
C	-2.284731	0.566593	0.262038
H	-1.455479	2.870262	-1.157318
H	-1.217114	1.399661	-2.098762
H	0.185857	2.294982	-1.453594
O	-2.481941	-0.634397	0.156520
H	3.371870	0.120863	0.151605
H	3.971486	-1.340828	0.817696
N	-3.246821	1.455633	0.572442
H	-3.032351	2.434926	0.482165
C	-4.643913	1.078299	0.469244
H	-4.783794	0.129944	0.988359
C	-5.535398	2.152777	1.085058
C	-4.997777	0.854585	-1.000428
H	-5.408640	3.106914	0.567025
H	-6.581025	1.860108	1.008268
H	-5.284958	2.287100	2.137425
O	-4.301564	1.170285	-1.927784
O	-6.199711	0.278396	-1.125274
H	-6.386185	0.177525	-2.068180

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	1.503946
N1	H21	1.066575
N1	H22	1.017495
N1	H2	1.016784
C3	C6	1.547230
C3	C5	1.521338
C3	H4	1.089838
C5	H7	1.092469
C5	H9	1.091199
C5	H8	1.089522
C6	N11	1.316342
C6	O10	1.234327
N11	C13	1.457452
N11	H12	1.016548
C13	C16	1.534497
C13	C15	1.529304
C13	H14	1.092491
C15	H18	1.090483
C15	H17	1.090046
C15	H19	1.089592
C16	N23	1.346239
C16	O20	1.221639
N23	C25	1.450826
N23	H24	1.006560
C25	C28	1.528137
C25	C27	1.525934
C25	H26	1.090149
C27	H29	1.093071
C27	H31	1.090064
C27	H30	1.088525
C28	O33	1.338740
C28	O32	1.201819
O33	H34	0.966447

Total SCF energy

	Value	Units
Total Energy	-819.35746111	Eh
Nuclear Repulsion	1173.18995749	Eh
Electronic Energy	-1992.54741860	Eh
One Electron Energy	-3429.36619616	Eh
Two Electron Energy	1436.81877756	Eh
Potential Energy	-1634.59674888	Eh
Kinetic Energy	815.23928777	Eh
Virial Ratio	2.00505149
Dispersion correction	-0.060136460	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.09321	-4.93136	5.16185
y	-1.34693	-0.38010	-1.72703
z	4.13940	-3.56885	0.57055
μ [Debye]			13.91106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.35746111	Eh
Final Single Point Energy	-819.42202487
Nuclear Repulsion	1173.18995749	Eh
Zero point vibrational energy	0.29264419	Eh
Dispersion correction	-0.060136460	Eh


Total enthalpy	-819.10934787	Eh
Final Gibbs free energy	-819.16819373	Eh

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