/AAA AAA-H_tc_028_OptFreq

Title:	/AAA AAA-H_tc_028_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304216
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_tc_028_OptFreq
N	-4.414432	-1.024885	0.370361
H	-5.069142	-1.340797	-0.340804
C	-3.613921	0.177694	-0.046531
H	-3.973413	0.506490	-1.021422
C	-3.715619	1.290121	0.986433
C	-2.185112	-0.402858	-0.172848
H	-3.355245	0.948873	1.959660
H	-3.102368	2.137481	0.681739
H	-4.744027	1.641952	1.082818
O	-2.022297	-1.574729	0.179780
N	-1.251406	0.406596	-0.627634
H	-1.460619	1.348968	-0.933287
C	0.142397	0.010548	-0.857848
H	0.406196	-0.754438	-0.134941
C	0.305790	-0.519358	-2.283017
C	0.931754	1.311580	-0.694387
H	-0.303188	-1.415543	-2.409297
H	-0.013664	0.241577	-2.996170
H	1.345390	-0.775459	-2.468868
O	0.458770	2.320910	-1.195124
H	-3.636125	-1.744077	0.495113
H	-4.918609	-0.879720	1.242000
N	2.129502	1.328415	-0.063997
H	2.559108	2.239887	-0.108732
C	2.687561	0.418293	0.925419
H	3.602293	0.900291	1.275946
C	1.787884	0.204188	2.149839
C	3.145116	-0.906858	0.326515
H	0.867085	-0.320334	1.891218
H	2.312920	-0.383225	2.901570
H	1.528178	1.172105	2.578941
O	2.893733	-1.306962	-0.776572
O	3.882333	-1.588265	1.215488
H	4.159573	-2.416505	0.801207

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	1.503600
N1	H21	1.067034
N1	H22	1.017360
N1	H2	1.016957
C3	C6	1.547415
C3	C5	1.521463
C3	H4	1.089841
C5	H7	1.092470
C5	H9	1.091191
C5	H8	1.089465
C6	N11	1.316759
C6	O10	1.234559
N11	C13	1.467153
N11	H12	1.012551
C13	C16	1.530519
C13	C15	1.529250
C13	H14	1.085075
C15	H17	1.090848
C15	H18	1.090715
C15	H19	1.086691
C16	N23	1.353616
C16	O20	1.221965
N23	C25	1.455574
N23	H24	1.008635
C25	C27	1.534426
C25	C28	1.524489
C25	H26	1.091754
C27	H29	1.090816
C27	H31	1.090156
C27	H30	1.088952
C28	O33	1.340924
C28	O32	1.200032
O33	H34	0.966681

Total SCF energy

	Value	Units
Total Energy	-819.34320260	Eh
Nuclear Repulsion	1200.61096672	Eh
Electronic Energy	-2019.95416932	Eh
One Electron Energy	-3483.74011694	Eh
Two Electron Energy	1463.78594761	Eh
Potential Energy	-1634.56777632	Eh
Kinetic Energy	815.22457373	Eh
Virial Ratio	2.00505214
Dispersion correction	-0.061402697	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.89159	8.86110	-5.03049
y	1.32536	-1.86777	-0.54240
z	4.58694	-3.15144	1.43550
μ [Debye]			13.36819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.3432026	Eh
Final Single Point Energy	-819.40866178
Nuclear Repulsion	1200.61096672	Eh
Zero point vibrational energy	0.29301283	Eh
Dispersion correction	-0.061402697	Eh


Total enthalpy	-819.0959918	Eh
Final Gibbs free energy	-819.15457224	Eh

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