/AAA AAA-H_cc_018_OptFreq

Title:	/AAA AAA-H_cc_018_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304310
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_018_OptFreq
N	3.584300	1.380270	-0.644203
H	3.278163	2.000455	0.154262
C	2.800390	0.125672	-0.368439
H	2.376557	-0.235682	-1.304667
C	3.715398	-0.907393	0.280946
C	1.722647	0.616511	0.628206
H	4.164892	-0.500110	1.189384
H	3.149427	-1.793701	0.560955
H	4.501758	-1.217087	-0.409405
O	1.935112	1.693786	1.180345
N	0.668150	-0.161176	0.863858
H	-0.001645	0.188224	1.546822
C	0.282253	-1.304005	0.037434
H	1.185843	-1.817671	-0.282251
C	-0.547781	-2.319169	0.818636
C	-0.357335	-0.900849	-1.304854
H	0.036469	-2.689973	1.661552
H	-1.476273	-1.909548	1.207353
H	-0.784858	-3.159581	0.166030
O	0.097506	-1.391067	-2.320368
H	4.590128	1.226612	-0.628817
H	3.331931	1.821232	-1.526167
N	-1.430398	-0.048050	-1.366043
H	-1.707646	0.118688	-2.323338
C	-1.858852	0.961968	-0.400796
H	-1.015480	1.561345	-0.056962
C	-2.876476	1.887640	-1.063843
C	-2.451084	0.327210	0.858544
H	-3.738675	1.335131	-1.444665
H	-3.233454	2.628127	-0.348454
H	-2.411901	2.413382	-1.899356
O	-1.978341	0.511660	1.949089
O	-3.513620	-0.465742	0.698042
H	-3.737144	-0.567479	-0.234233

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	1.504851
N1	H2	1.056360
N1	H22	1.017840
N1	H21	1.017614
C3	C6	1.547822
C3	C5	1.525177
C3	H4	1.089373
C5	H7	1.092330
C5	H9	1.091264
C5	H8	1.088242
C6	N11	1.331275
C6	O10	1.229032
N11	C13	1.462173
N11	H12	1.018403
C13	C16	1.540566
C13	C15	1.526365
C13	H14	1.087440
C15	H17	1.090574
C15	H19	1.090134
C15	H18	1.086733
C16	N23	1.372033
C16	O20	1.215921
N23	C25	1.461305
N23	H24	1.010486
C25	C28	1.529573
C25	C27	1.527108
C25	H26	1.090299
C27	H29	1.092556
C27	H31	1.091016
C27	H30	1.089741
C28	O33	1.335484
C28	O32	1.202828
O33	H34	0.964080

Total SCF energy

	Value	Units
Total Energy	-819.32516107	Eh
Nuclear Repulsion	1246.84490790	Eh
Electronic Energy	-2066.17006897	Eh
One Electron Energy	-3574.47099292	Eh
Two Electron Energy	1508.30092395	Eh
Potential Energy	-1634.53911308	Eh
Kinetic Energy	815.21395201	Eh
Virial Ratio	2.00504310
Dispersion correction	-0.064965706	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.09887	-4.58421	3.51467
y	-0.78371	1.94706	1.16335
z	-3.55525	1.71741	-1.83784
μ [Debye]			10.50594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32516107	Eh
Final Single Point Energy	-819.39418916
Nuclear Repulsion	1246.8449079	Eh
Zero point vibrational energy	0.293652	Eh
Dispersion correction	-0.064965706	Eh


Total enthalpy	-819.08108545	Eh
Final Gibbs free energy	-819.13903035	Eh

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