/AAA AAA-H_tt_017_OptFreq

Title:	/AAA AAA-H_tt_017_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304176
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_tt_017_OptFreq
N	3.481394	-0.923882	0.093828
H	3.964625	-1.284178	0.913620
C	2.038575	-1.345709	0.041576
H	1.873332	-1.880150	-0.893695
C	1.672326	-2.203430	1.243870
C	1.296318	0.011002	0.017029
H	1.838851	-1.657051	2.175128
H	2.252349	-3.127637	1.255249
H	0.617762	-2.474128	1.202764
O	1.982056	1.031985	0.118421
N	-0.015093	-0.031568	-0.094274
H	-0.538475	-0.902925	-0.102091
C	-0.878646	1.138486	-0.004320
H	-0.514733	1.773517	0.806803
C	-0.919951	1.923366	-1.314320
C	-2.254267	0.566124	0.369599
H	-1.301889	1.295502	-2.120875
H	-1.569801	2.793628	-1.219025
H	0.080489	2.270784	-1.571288
O	-2.456401	-0.635407	0.293059
H	3.376312	0.135148	0.154778
H	4.008568	-1.177572	-0.737757
N	-3.180083	1.471091	0.739466
H	-2.859256	2.404575	0.930348
C	-4.440867	1.066085	1.345770
H	-4.936834	1.987201	1.664031
C	-5.369423	0.330525	0.381203
C	-4.150850	0.299592	2.639375
H	-6.332043	0.155384	0.857992
H	-4.943248	-0.624322	0.082110
H	-5.524419	0.944572	-0.506222
O	-3.078771	0.252561	3.179906
O	-5.259185	-0.268791	3.131255
H	-5.025558	-0.693569	3.967188

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	1.504126
N1	H21	1.065975
N1	H2	1.017538
N1	H22	1.016762
C3	C6	1.546678
C3	C5	1.521622
C3	H4	1.089800
C5	H7	1.092475
C5	H8	1.091199
C5	H9	1.089528
C6	N11	1.316814
C6	O10	1.234068
N11	C13	1.456998
N11	H12	1.016490
C13	C16	1.536147
C13	C15	1.527692
C13	H14	1.092528
C15	H17	1.091156
C15	H18	1.090295
C15	H19	1.089776
C16	N23	1.346441
C16	O20	1.220817
N23	C25	1.456438
N23	H24	1.005365
C25	C28	1.531351
C25	C27	1.527630
C25	H26	1.093493
C27	H31	1.090230
C27	H29	1.088411
C27	H30	1.087573
C28	O33	1.339183
C28	O32	1.201557
O33	H34	0.966334

Total SCF energy

	Value	Units
Total Energy	-819.35401705	Eh
Nuclear Repulsion	1184.72728027	Eh
Electronic Energy	-2004.08129732	Eh
One Electron Energy	-3452.51165829	Eh
Two Electron Energy	1448.43036097	Eh
Potential Energy	-1634.58999609	Eh
Kinetic Energy	815.23597904	Eh
Virial Ratio	2.00505134
Dispersion correction	-0.060264290	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.85501	-3.04051	4.81450
y	-2.58312	1.29519	-1.28793
z	-6.71790	5.75424	-0.96366
μ [Debye]			12.90243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.35401705	Eh
Final Single Point Energy	-819.41852954
Nuclear Repulsion	1184.72728027	Eh
Zero point vibrational energy	0.29279676	Eh
Dispersion correction	-0.060264290	Eh


Total enthalpy	-819.10615988	Eh
Final Gibbs free energy	-819.16474234	Eh

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