/AAA AAA-H_cc_006_OptFreq

Title:	/AAA AAA-H_cc_006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304321
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_006_OptFreq
N	-2.966522	-1.567234	-0.021000
H	-3.305397	-2.025240	0.822077
C	-3.371146	-0.111091	-0.050446
H	-4.144442	-0.028647	-0.810373
C	-3.959566	0.338190	1.280398
C	-2.287882	0.840999	-0.592276
H	-3.251657	0.267740	2.102855
H	-4.271828	1.378001	1.185505
H	-4.845248	-0.254063	1.520815
O	-2.668787	1.619900	-1.439612
N	-0.998087	0.918138	-0.139330
H	-0.484035	1.560526	-0.728443
C	-0.118606	0.149523	0.731421
H	0.719233	0.818841	0.906771
C	-0.666044	-0.228937	2.105646
C	0.378948	-1.108809	0.020212
H	-1.052091	0.657367	2.607585
H	-1.444641	-0.987767	2.061885
H	0.142654	-0.640364	2.712051
O	-0.441518	-1.961631	-0.350407
H	-3.375473	-2.057708	-0.813660
H	-1.891309	-1.716406	-0.103034
N	1.685488	-1.331163	-0.149616
H	1.887861	-2.186107	-0.649134
C	2.797436	-0.413845	0.043071
H	2.777777	-0.026224	1.066840
C	4.102117	-1.184499	-0.161761
C	2.654072	0.804738	-0.890477
H	4.201971	-1.515459	-1.197314
H	4.974829	-0.581252	0.090286
H	4.121949	-2.055594	0.493345
O	1.638068	1.048582	-1.477739
O	3.704884	1.623727	-0.969550
H	4.467292	1.296055	-0.482624

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	1.511602
N1	H22	1.088607
N1	H21	1.017898
N1	H2	1.017538
C3	C6	1.540622
C3	C5	1.522904
C3	H4	1.087324
C5	H9	1.092244
C5	H8	1.089825
C5	H7	1.087444
C6	N11	1.369190
C6	O10	1.212334
N11	C13	1.456868
N11	H12	1.011912
C13	C16	1.528652
C13	C15	1.526897
C13	H14	1.086604
C15	H19	1.091326
C15	H17	1.089270
C15	H18	1.088095
C16	N23	1.336162
C16	O20	1.240092
N23	C25	1.454314
N23	H24	1.010645
C25	C28	1.541755
C25	C27	1.529070
C25	H26	1.094870
C27	H29	1.091730
C27	H30	1.090441
C27	H31	1.090121
C28	O33	1.334617
C28	O32	1.198583
O33	H34	0.962150

Total SCF energy

	Value	Units
Total Energy	-819.32666311	Eh
Nuclear Repulsion	1230.18488256	Eh
Electronic Energy	-2049.51154567	Eh
One Electron Energy	-3541.50905207	Eh
Two Electron Energy	1491.99750640	Eh
Potential Energy	-1634.54308267	Eh
Kinetic Energy	815.21641956	Eh
Virial Ratio	2.00504190
Dispersion correction	-0.064211844	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.97008	3.73967	-0.23041
y	-6.87206	4.28372	-2.58833
z	12.34794	-9.99796	2.34998
μ [Debye]			8.90535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32666311	Eh
Final Single Point Energy	-819.39437263
Nuclear Repulsion	1230.18488256	Eh
Zero point vibrational energy	0.29324485	Eh
Dispersion correction	-0.064211844	Eh


Total enthalpy	-819.08171089	Eh
Final Gibbs free energy	-819.13939453	Eh

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