/AAA AAA-H_ct_020_OptFreq

Title:	/AAA AAA-H_ct_020_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304260
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_ct_020_OptFreq
N	4.015132	-1.365392	-0.653015
H	4.220531	-2.353867	-0.520000
C	2.661365	-0.989088	-0.096581
H	1.898635	-1.146303	-0.850454
C	2.409392	-1.847386	1.138493
C	2.860449	0.476854	0.321121
H	3.222164	-1.727352	1.857931
H	1.475085	-1.545472	1.602066
H	2.317046	-2.898494	0.858023
O	3.989364	0.774024	0.694862
N	1.840892	1.354937	0.371620
H	2.145755	2.228362	0.777535
C	0.585225	1.442621	-0.387325
H	0.217259	2.445923	-0.169947
C	0.775189	1.322498	-1.900031
C	-0.456411	0.426269	0.079085
H	1.515094	2.045745	-2.243844
H	1.088982	0.318729	-2.185683
H	-0.167875	1.523617	-2.410304
O	-0.192843	-0.777130	0.082565
H	4.116645	-1.135971	-1.640569
H	4.673254	-0.772287	-0.108213
N	-1.655589	0.910797	0.410057
H	-1.825449	1.901549	0.352790
C	-2.785321	0.065017	0.821875
H	-2.374115	-0.729998	1.448987
C	-3.791216	0.894677	1.596097
C	-3.423390	-0.584163	-0.423279
H	-4.205835	1.683239	0.966160
H	-4.621372	0.265616	1.911878
H	-3.324240	1.333183	2.479356
O	-4.527915	-0.327638	-0.797954
O	-2.634258	-1.455711	-1.071081
H	-1.773384	-1.527458	-0.627373

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	1.511261
N1	H22	1.040052
N1	H21	1.018922
N1	H2	1.018315
C3	C6	1.537236
C3	C5	1.524983
C3	H4	1.083881
C5	H7	1.092061
C5	H9	1.091796
C5	H8	1.085809
C6	N11	1.346505
C6	O10	1.225741
N11	C13	1.469825
N11	H12	1.010237
C13	C15	1.529312
C13	C16	1.528239
C13	H14	1.090535
C15	H19	1.090962
C15	H17	1.090300
C15	H18	1.089778
C16	N23	1.335042
C16	O20	1.231929
N23	C25	1.470113
N23	H24	1.006837
C25	C28	1.542393
C25	C27	1.516437
C25	H26	1.092890
C27	H29	1.091128
C27	H31	1.091101
C27	H30	1.088391
C28	O33	1.342376
C28	O32	1.194220
O33	H34	0.971148

Total SCF energy

	Value	Units
Total Energy	-819.33364960	Eh
Nuclear Repulsion	1208.62915192	Eh
Electronic Energy	-2027.96280152	Eh
One Electron Energy	-3498.58847226	Eh
Two Electron Energy	1470.62567073	Eh
Potential Energy	-1634.55749107	Eh
Kinetic Energy	815.22384147	Eh
Virial Ratio	2.00504132
Dispersion correction	-0.062291601	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.06436	-3.02367	5.04069
y	0.00698	-0.19643	-0.18945
z	1.41554	-1.53998	-0.12444
μ [Debye]			12.82536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.3336496	Eh
Final Single Point Energy	-819.40020475
Nuclear Repulsion	1208.62915192	Eh
Zero point vibrational energy	0.29413117	Eh
Dispersion correction	-0.062291601	Eh


Total enthalpy	-819.08622226	Eh
Final Gibbs free energy	-819.14408234	Eh

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