/AAA AAA-H_cc_011_OptFreq

Title:	/AAA AAA-H_cc_011_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304316
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_cc_011_OptFreq
N	-3.013560	-1.407646	1.447294
H	-3.685285	-2.082530	1.088921
C	-2.009387	-0.984076	0.408783
H	-1.040219	-1.397518	0.684419
C	-2.441107	-1.488508	-0.962196
C	-2.049282	0.559483	0.519572
H	-3.412863	-1.076334	-1.243274
H	-1.716144	-1.194866	-1.717767
H	-2.487995	-2.578663	-0.967131
O	-2.970404	1.044031	1.174608
N	-1.122322	1.287339	-0.099950
H	-1.209517	2.291618	-0.003058
C	0.040970	0.808149	-0.838030
H	0.103461	-0.263163	-0.695476
C	-0.064143	1.123210	-2.330488
C	1.274596	1.540821	-0.286355
H	-0.961673	0.673919	-2.755644
H	-0.105136	2.202078	-2.479113
H	0.804897	0.731733	-2.861354
O	1.269684	2.748542	-0.261172
H	-2.578438	-1.789976	2.283815
H	-3.482388	-0.487770	1.679331
N	2.391556	0.803822	0.060661
H	3.128949	1.420446	0.376870
C	2.318328	-0.462970	0.797575
H	3.355479	-0.741989	1.007792
C	1.559257	-0.357499	2.112740
C	1.780060	-1.583144	-0.097699
H	0.528613	-0.038564	1.943222
H	1.548214	-1.316843	2.627838
H	2.035370	0.384011	2.754598
O	0.927692	-2.357913	0.251523
O	2.305504	-1.645238	-1.323079
H	2.921276	-0.912925	-1.458395

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	1.505417
N1	H22	1.058212
N1	H21	1.017485
N1	H2	1.017406
C3	C6	1.548044
C3	C5	1.523292
C3	H4	1.089126
C5	H7	1.092338
C5	H9	1.091174
C5	H8	1.087513
C6	N11	1.331479
C6	O10	1.229766
N11	C13	1.458641
N11	H12	1.012703
C13	C16	1.537201
C13	C15	1.528968
C13	H14	1.082560
C15	H19	1.091010
C15	H17	1.090037
C15	H18	1.089828
C16	N23	1.382457
C16	O20	1.207994
N23	C25	1.467367
N23	H24	1.011910
C25	C28	1.531678
C25	C27	1.522160
C25	H26	1.094406
C27	H29	1.092100
C27	H31	1.090185
C27	H30	1.088939
C28	O33	1.334730
C28	O32	1.203642
O33	H34	0.966317

Total SCF energy

	Value	Units
Total Energy	-819.33007795	Eh
Nuclear Repulsion	1264.41167230	Eh
Electronic Energy	-2083.74175025	Eh
One Electron Energy	-3609.12939300	Eh
Two Electron Energy	1525.38764275	Eh
Potential Energy	-1634.55843495	Eh
Kinetic Energy	815.22835700	Eh
Virial Ratio	2.00503138
Dispersion correction	-0.066156863	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75863	4.10451	-1.65412
y	-5.05236	3.18857	-1.86379
z	-0.42749	1.46657	1.03907
μ [Debye]			6.86262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33007795	Eh
Final Single Point Energy	-819.40056142
Nuclear Repulsion	1264.4116723	Eh
Zero point vibrational energy	0.29375642	Eh
Dispersion correction	-0.066156863	Eh


Total enthalpy	-819.08720378	Eh
Final Gibbs free energy	-819.14499926	Eh

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