/AAA AAA-H_ct_011_OptFreq

Title:	/AAA AAA-H_ct_011_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304269
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_011_OptFreq
N	-2.753271	-1.976855	0.298118
H	-3.099447	-2.791964	-0.203081
C	-3.052463	-0.685675	-0.408322
H	-2.416246	-0.667165	-1.287705
C	-4.524606	-0.592472	-0.770087
C	-2.674006	0.361728	0.650046
H	-5.144280	-0.631276	0.126165
H	-4.713276	0.356405	-1.272691
H	-4.810984	-1.395507	-1.452256
O	-3.221113	0.267459	1.732472
N	-1.794109	1.338325	0.335175
H	-1.622317	1.967484	1.108483
C	-0.720440	1.238880	-0.646784
H	-1.145079	0.943351	-1.609385
C	-0.070157	2.606018	-0.816199
C	0.232086	0.090946	-0.243025
H	-0.830800	3.338741	-1.083692
H	0.415534	2.935080	0.105566
H	0.669922	2.594192	-1.616521
O	-0.230302	-0.999823	0.115220
H	-1.722649	-2.003384	0.396417
H	-3.181422	-1.927366	1.228186
N	1.536188	0.322423	-0.321907
H	1.902245	1.242537	-0.526592
C	2.548987	-0.653510	0.043708
H	2.246288	-1.136574	0.977282
C	2.752834	-1.707417	-1.047584
C	3.828414	0.153354	0.283354
H	3.088262	-1.236872	-1.972786
H	3.496087	-2.448853	-0.749826
H	1.814007	-2.228276	-1.229897
O	3.904789	1.320163	0.015944
O	4.869724	-0.514767	0.784978
H	4.657101	-1.436424	0.963111

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	1.501905
N1	H21	1.035639
N1	H22	1.025080
N1	H2	1.017566
C3	C6	1.536368
C3	C5	1.518804
C3	H4	1.085555
C5	H9	1.091894
C5	H7	1.090307
C5	H8	1.090218
C6	N11	1.351704
C6	O10	1.216494
N11	C13	1.458389
N11	H12	1.011612
C13	C16	1.545341
C13	C15	1.523363
C13	H14	1.092820
C15	H18	1.092624
C15	H19	1.090125
C15	H17	1.089501
C16	N23	1.326833
C16	O20	1.237707
N23	C25	1.453231
N23	H24	1.011189
C25	C28	1.531468
C25	C27	1.530749
C25	H26	1.093864
C27	H30	1.091243
C27	H29	1.090836
C27	H31	1.089003
C28	O33	1.335043
C28	O32	1.199493
O33	H34	0.962492

Total SCF energy

	Value	Units
Total Energy	-819.35068195	Eh
Nuclear Repulsion	1197.97754865	Eh
Electronic Energy	-2017.32823060	Eh
One Electron Energy	-3477.12713091	Eh
Two Electron Energy	1459.79890031	Eh
Potential Energy	-1634.59272998	Eh
Kinetic Energy	815.24204803	Eh
Virial Ratio	2.00503977
Dispersion correction	-0.062278835	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.59304	7.91075	-2.68229
y	-4.38767	1.98652	-2.40115
z	-7.78267	6.69746	-1.08521
μ [Debye]			9.55725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.35068195	Eh
Final Single Point Energy	-819.41685567
Nuclear Repulsion	1197.97754865	Eh
Zero point vibrational energy	0.29413556	Eh
Dispersion correction	-0.062278835	Eh


Total enthalpy	-819.10319747	Eh
Final Gibbs free energy	-819.16133015	Eh

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