/AAA AAA-H_cc_019_OptFreq

Title:	/AAA AAA-H_cc_019_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304309
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_019_OptFreq
N	1.410442	-1.903060	0.604255
H	0.419184	-1.669818	0.395185
C	2.387827	-1.323578	-0.389654
H	3.339545	-1.811392	-0.175675
C	1.954292	-1.654941	-1.807385
C	2.698174	0.160524	-0.143609
H	1.974647	-2.734216	-1.971566
H	0.961706	-1.267275	-2.027896
H	2.658991	-1.188216	-2.493720
O	3.734121	0.564714	-0.605819
N	1.941240	0.927239	0.725664
H	2.401178	1.824815	0.809850
C	0.486489	1.048098	0.780227
H	0.057276	0.254795	1.396455
C	0.161199	2.395594	1.433256
C	-0.128140	0.999181	-0.627604
H	0.610012	2.448073	2.425478
H	0.556972	3.207669	0.820299
H	-0.912432	2.547522	1.532496
O	0.571260	1.099712	-1.612310
H	1.470492	-2.920842	0.593046
H	1.626396	-1.585783	1.549111
N	-1.487227	0.904446	-0.735329
H	-1.800004	0.892541	-1.695895
C	-2.436696	0.447911	0.253835
H	-2.165917	0.856110	1.231581
C	-3.835491	0.947128	-0.103712
C	-2.335193	-1.078485	0.432822
H	-4.192336	0.502019	-1.035432
H	-4.558589	0.742450	0.689338
H	-3.808067	2.028475	-0.230313
O	-1.281926	-1.667623	0.323537
O	-3.419992	-1.755546	0.766607
H	-4.207318	-1.199810	0.775073

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	1.509614
N1	H2	1.039569
N1	H22	1.019830
N1	H21	1.019614
C3	C6	1.536038
C3	C5	1.519117
C3	H4	1.090650
C5	H7	1.091881
C5	H9	1.088801
C5	H8	1.088181
C6	N11	1.384354
C6	O10	1.204240
N11	C13	1.460782
N11	H12	1.012064
C13	C16	1.536929
C13	C15	1.532320
C13	H14	1.092378
C15	H18	1.091704
C15	H17	1.090271
C15	H19	1.088859
C16	N23	1.366637
C16	O20	1.211987
N23	C25	1.445116
N23	H24	1.010276
C25	C28	1.540203
C25	C27	1.527640
C25	H26	1.093588
C27	H30	1.092562
C27	H29	1.092503
C27	H31	1.089078
C28	O33	1.321595
C28	O32	1.211775
O33	H34	0.963741

Total SCF energy

	Value	Units
Total Energy	-819.32546563	Eh
Nuclear Repulsion	1255.81404923	Eh
Electronic Energy	-2075.13951486	Eh
One Electron Energy	-3592.24758622	Eh
Two Electron Energy	1517.10807136	Eh
Potential Energy	-1634.55603796	Eh
Kinetic Energy	815.23057234	Eh
Virial Ratio	2.00502299
Dispersion correction	-0.065614763	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.33474	3.40369	-1.93106
y	1.20015	-2.52382	-1.32367
z	3.08405	-1.26257	1.82148
μ [Debye]			7.53970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32546563	Eh
Final Single Point Energy	-819.39463908
Nuclear Repulsion	1255.81404923	Eh
Zero point vibrational energy	0.29402581	Eh
Dispersion correction	-0.065614763	Eh


Total enthalpy	-819.08107082	Eh
Final Gibbs free energy	-819.13878862	Eh

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