/AAA AAA-H_cc_042_OptFreq

Title:	/AAA AAA-H_cc_042_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304287
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_042_OptFreq
N	-3.108301	0.648881	0.829679
H	-3.952437	1.204065	0.695272
C	-2.836155	-0.140728	-0.423463
H	-3.704956	-0.780250	-0.580720
C	-2.683186	0.819272	-1.598066
C	-1.657708	-1.128986	-0.374552
H	-1.828481	1.482234	-1.463852
H	-2.538099	0.234111	-2.503612
H	-3.584277	1.423500	-1.720915
O	-1.636912	-1.942779	-1.274661
N	-0.702897	-1.139962	0.598224
H	-0.033386	-1.882638	0.439440
C	-0.260394	-0.103904	1.526712
H	-1.058944	0.127246	2.232166
C	0.893805	-0.640673	2.365508
C	-0.030767	1.251501	0.827487
H	0.512515	-1.425666	3.019240
H	1.680324	-1.066933	1.747827
H	1.308772	0.151172	2.988758
O	-0.937445	2.093055	0.972770
H	-3.263719	0.045218	1.634626
H	-2.294294	1.323684	1.026420
N	1.023924	1.576838	0.072966
H	0.937286	2.521175	-0.275636
C	2.169460	0.826368	-0.467744
H	2.436059	1.379080	-1.371395
C	3.386550	0.784796	0.441441
C	1.728012	-0.545784	-0.975271
H	3.204179	0.235326	1.359810
H	4.211610	0.301508	-0.081847
H	3.685567	1.802326	0.694697
O	2.106409	-1.596340	-0.532478
O	0.848656	-0.423774	-1.975774
H	0.529952	-1.304894	-2.226759

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	1.505958
N1	H22	1.075488
N1	H2	1.019245
N1	H21	1.018088
C3	C6	1.538760
C3	C5	1.524694
C3	H4	1.090199
C5	H9	1.091855
C5	H7	1.089978
C5	H8	1.087877
C6	N11	1.363113
C6	O10	1.213626
N11	C13	1.459902
N11	H12	1.012435
C13	C16	1.542325
C13	C15	1.524426
C13	H14	1.090311
C15	H17	1.090395
C15	H19	1.089797
C15	H18	1.087124
C16	N23	1.336981
C16	O20	1.245546
N23	C25	1.472354
N23	H24	1.010347
C25	C28	1.528156
C25	C27	1.519754
C25	H26	1.092314
C27	H31	1.090375
C27	H30	1.090010
C27	H29	1.085623
C28	O33	1.337595
C28	O32	1.201215
O33	H34	0.970020

Total SCF energy

	Value	Units
Total Energy	-819.32469320	Eh
Nuclear Repulsion	1299.83192033	Eh
Electronic Energy	-2119.15661354	Eh
One Electron Energy	-3679.97184136	Eh
Two Electron Energy	1560.81522783	Eh
Potential Energy	-1634.54799637	Eh
Kinetic Energy	815.22330317	Eh
Virial Ratio	2.00503100
Dispersion correction	-0.068124185	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46981	-0.73766	-2.20747
y	5.05708	-3.54817	1.50890
z	5.40840	-4.20094	1.20746
μ [Debye]			7.45733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.3246932	Eh
Final Single Point Energy	-819.39713599
Nuclear Repulsion	1299.83192033	Eh
Zero point vibrational energy	0.29466734	Eh
Dispersion correction	-0.068124185	Eh


Total enthalpy	-819.08367263	Eh
Final Gibbs free energy	-819.14000743	Eh

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