/AAA AAA-H_tc_004_OptFreq

Title:	/AAA AAA-H_tc_004_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304238
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_004_OptFreq
N	4.495877	0.997291	-0.477501
H	3.794886	1.271094	-1.232753
C	3.655536	0.071631	0.358489
H	4.145022	-0.901449	0.390189
C	3.443244	0.635224	1.756077
C	2.342966	-0.010375	-0.454436
H	2.942880	1.605254	1.709864
H	2.810348	-0.035586	2.336084
H	4.392430	0.737820	2.284607
O	2.247801	0.715654	-1.447975
N	1.420136	-0.835118	-0.005799
H	1.533930	-1.368586	0.850522
C	0.067002	-0.909519	-0.542358
H	-0.210357	0.086790	-0.878676
C	-0.033920	-1.916015	-1.688523
C	-0.785053	-1.362637	0.649318
H	0.612106	-1.608381	-2.510904
H	0.264839	-2.908240	-1.347487
H	-1.057935	-1.976277	-2.058837
O	-0.250041	-1.963880	1.566929
H	4.808162	1.816131	0.039304
H	5.303359	0.543757	-0.897157
N	-2.118684	-1.154893	0.594452
H	-2.604290	-1.467460	1.422614
C	-2.806177	-0.178823	-0.226780
H	-2.535965	-0.322434	-1.277322
C	-4.315249	-0.367268	-0.087812
C	-2.364143	1.243453	0.132315
H	-4.629352	-0.201044	0.945246
H	-4.847593	0.336003	-0.723693
H	-4.585490	-1.382638	-0.377340
O	-1.434495	1.511310	0.847319
O	-3.112427	2.162046	-0.490059
H	-2.777856	3.035986	-0.248041

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	1.503961
N1	H2	1.066190
N1	H21	1.017403
N1	H22	1.016775
C3	C6	1.546096
C3	C5	1.521827
C3	H4	1.089718
C5	H7	1.092455
C5	H9	1.091249
C5	H8	1.089473
C6	N11	1.316469
C6	O10	1.234218
N11	C13	1.457533
N11	H12	1.015294
C13	C16	1.533429
C13	C15	1.528697
C13	H14	1.087506
C15	H18	1.090905
C15	H19	1.090583
C15	H17	1.090091
C16	N23	1.350829
C16	O20	1.220549
N23	C25	1.449062
N23	H24	1.009635
C25	C28	1.532061
C25	C27	1.527129
C25	H26	1.094202
C27	H29	1.092474
C27	H31	1.089877
C27	H30	1.087348
C28	O33	1.338317
C28	O32	1.203006
O33	H34	0.966582

Total SCF energy

	Value	Units
Total Energy	-819.35257707	Eh
Nuclear Repulsion	1198.76517417	Eh
Electronic Energy	-2018.11775124	Eh
One Electron Energy	-3480.14337991	Eh
Two Electron Energy	1462.02562866	Eh
Potential Energy	-1634.58626684	Eh
Kinetic Energy	815.23368977	Eh
Virial Ratio	2.00505240
Dispersion correction	-0.061163909	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.13768	-1.81265	4.32503
y	-1.70479	2.82668	1.12190
z	-1.93214	1.37476	-0.55738
μ [Debye]			11.44521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.35257707	Eh
Final Single Point Energy	-819.4179736
Nuclear Repulsion	1198.76517417	Eh
Zero point vibrational energy	0.29291217	Eh
Dispersion correction	-0.061163909	Eh


Total enthalpy	-819.10544721	Eh
Final Gibbs free energy	-819.16397994	Eh

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