/AAA AAA-H_tc_007_OptFreq

Title:	/AAA AAA-H_tc_007_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304235
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_007_OptFreq
N	-2.561479	-1.856211	0.595515
H	-2.454958	-1.549362	1.572819
C	-2.382611	-0.630470	-0.247314
H	-2.086777	-0.966088	-1.241087
C	-3.662303	0.192053	-0.275384
C	-1.249661	0.131905	0.466308
H	-3.946302	0.497868	0.733221
H	-3.508074	1.091169	-0.872033
H	-4.480584	-0.371134	-0.727797
O	-1.202347	0.065911	1.681540
N	-0.413693	0.795135	-0.351217
H	-0.621242	0.720149	-1.333782
C	0.655823	1.744525	-0.020873
H	0.490756	2.604532	-0.674278
C	0.646878	2.276382	1.411415
C	2.073400	1.304027	-0.430107
H	-0.329451	2.693677	1.653247
H	0.886004	1.514648	2.147784
H	1.391722	3.068800	1.464431
O	2.906765	2.168514	-0.536829
H	-3.461646	-2.307807	0.452138
H	-1.783458	-2.501835	0.384528
N	2.401896	-0.006564	-0.799085
H	3.384182	0.000279	-1.042084
C	1.996079	-1.250512	-0.134046
H	2.769899	-1.976468	-0.408129
C	1.919184	-1.200586	1.385597
C	0.735230	-1.823710	-0.773631
H	1.093182	-0.583506	1.731341
H	1.774486	-2.204731	1.781173
H	2.853783	-0.802586	1.781069
O	-0.054809	-2.524439	-0.183197
O	0.555437	-1.535576	-2.060353
H	1.263547	-0.927352	-2.330351

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	1.498264
N1	H22	1.032794
N1	H2	1.029867
N1	H21	1.017249
C3	C6	1.540795
C3	C5	1.521494
C3	H4	1.089836
C5	H7	1.091541
C5	H9	1.091531
C5	H8	1.090040
C6	N11	1.344271
C6	O10	1.217942
N11	C13	1.467765
N11	H12	1.007042
C13	C16	1.539817
C13	C15	1.527875
C13	H14	1.092610
C15	H17	1.088961
C15	H19	1.088820
C15	H18	1.086121
C16	N23	1.400608
C16	O20	1.205498
N23	C25	1.467778
N23	H24	1.011920
C25	C28	1.525570
C25	C27	1.522406
C25	H26	1.095870
C27	H31	1.090081
C27	H30	1.088910
C27	H29	1.087477
C28	O33	1.330789
C28	O32	1.209874
O33	H34	0.971728

Total SCF energy

	Value	Units
Total Energy	-819.33507943	Eh
Nuclear Repulsion	1289.44366249	Eh
Electronic Energy	-2108.77874192	Eh
One Electron Energy	-3659.29197045	Eh
Two Electron Energy	1550.51322852	Eh
Potential Energy	-1634.57837088	Eh
Kinetic Energy	815.24329145	Eh
Virial Ratio	2.00501910
Dispersion correction	-0.067683533	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.45143	5.64512	-2.80631
y	0.81125	-2.34887	-1.53762
z	5.00514	-5.44807	-0.44293
μ [Debye]			8.21117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33507943	Eh
Final Single Point Energy	-819.40717782
Nuclear Repulsion	1289.44366249	Eh
Zero point vibrational energy	0.29513011	Eh
Dispersion correction	-0.067683533	Eh


Total enthalpy	-819.09250428	Eh
Final Gibbs free energy	-819.14935305	Eh

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