/AAA AAA-H_tc_032_OptFreq

Title:	/AAA AAA-H_tc_032_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304213
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_032_OptFreq
N	-3.694064	-1.987121	-0.034761
H	-2.682219	-2.297295	-0.085968
C	-3.548629	-0.492500	-0.127376
H	-4.200547	-0.128758	-0.921152
C	-3.865929	0.156816	1.213825
C	-2.061015	-0.322212	-0.494922
H	-3.176336	-0.194864	1.983334
H	-3.740146	1.236143	1.145787
H	-4.897764	-0.044979	1.507167
O	-1.342920	-1.315450	-0.427815
N	-1.648140	0.896352	-0.834945
H	-2.288448	1.662588	-0.701995
C	-0.226404	1.218888	-0.761185
H	0.306777	0.533180	-1.418708
C	-0.017182	2.665941	-1.196911
C	0.213867	1.024411	0.704963
H	-0.346763	2.805112	-2.226881
H	-0.573218	3.344452	-0.545306
H	1.034771	2.939981	-1.134986
O	-0.611624	1.053464	1.601135
H	-4.121467	-2.283525	0.839828
H	-4.212384	-2.391070	-0.811377
N	1.537566	0.877178	0.939067
H	1.773632	0.728615	1.909220
C	2.575312	0.604617	-0.047839
H	2.425697	1.240380	-0.918790
C	3.946531	0.883995	0.554745
C	2.462521	-0.830628	-0.559366
H	4.117520	0.256948	1.430842
H	4.729386	0.671685	-0.173727
H	4.015849	1.932502	0.845662
O	2.165430	-1.120408	-1.687666
O	2.713065	-1.732546	0.401374
H	2.615684	-2.612052	0.013142

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	1.504533
N1	H2	1.059557
N1	H21	1.017563
N1	H22	1.017331
C3	C6	1.541779
C3	C5	1.523519
C3	H4	1.089672
C5	H9	1.091538
C5	H7	1.091495
C5	H8	1.088760
C6	N11	1.330782
C6	O10	1.227471
N11	C13	1.459727
N11	H12	1.007367
C13	C16	1.543130
C13	C15	1.525645
C13	H14	1.089410
C15	H18	1.092768
C15	H17	1.090335
C15	H19	1.088824
C16	N23	1.352280
C16	O20	1.218771
N23	C25	1.457803
N23	H24	1.009453
C25	C28	1.527845
C25	C27	1.523614
C25	H26	1.088639
C27	H29	1.090858
C27	H31	1.090323
C27	H30	1.090233
C28	O33	1.341361
C28	O32	1.202205
O33	H34	0.966301

Total SCF energy

	Value	Units
Total Energy	-819.34598780	Eh
Nuclear Repulsion	1227.84234399	Eh
Electronic Energy	-2047.18833179	Eh
One Electron Energy	-3538.41619539	Eh
Two Electron Energy	1491.22786359	Eh
Potential Energy	-1634.58306373	Eh
Kinetic Energy	815.23707593	Eh
Virial Ratio	2.00504014
Dispersion correction	-0.062442985	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.01641	2.71845	-4.29795
y	5.90136	-7.05712	-1.15576
z	1.32254	-1.35617	-0.03363
μ [Debye]			11.31295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.3459878	Eh
Final Single Point Energy	-819.41283819
Nuclear Repulsion	1227.84234399	Eh
Zero point vibrational energy	0.29311467	Eh
Dispersion correction	-0.062442985	Eh


Total enthalpy	-819.09968961	Eh
Final Gibbs free energy	-819.15812039	Eh

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