/AAA AAA-H_cc_028_OptFreq

Title:	/AAA AAA-H_cc_028_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304300
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_028_OptFreq
N	-2.310091	-1.237006	1.561422
H	-2.152860	-2.180138	1.910250
C	-1.965421	-1.099469	0.102515
H	-0.886833	-1.198230	0.026471
C	-2.672491	-2.168162	-0.712575
C	-2.504791	0.297671	-0.228701
H	-3.754854	-2.082468	-0.610127
H	-2.418935	-2.041624	-1.765245
H	-2.346391	-3.165320	-0.410707
O	-3.676772	0.512332	0.015760
N	-1.674893	1.210938	-0.779562
H	-2.120775	2.108761	-0.903637
C	-0.224850	1.226836	-0.679679
H	0.195901	0.463812	-1.338371
C	0.255960	2.611768	-1.122635
C	0.237191	0.940761	0.760965
H	-0.058742	2.801819	-2.148985
H	-0.168938	3.379528	-0.472937
H	1.339259	2.699129	-1.073227
O	-0.560177	0.893973	1.690331
H	-1.732234	-0.555517	2.077243
H	-3.296279	-0.978256	1.670221
N	1.566440	0.800342	0.978913
H	1.778454	0.601435	1.946744
C	2.552714	0.342183	0.020476
H	2.503438	0.956137	-0.882563
C	3.947541	0.478692	0.632853
C	2.232516	-1.101199	-0.413044
H	4.056212	-0.173335	1.501963
H	4.734866	0.226732	-0.078487
H	4.108894	1.510283	0.943979
O	1.223168	-1.667619	-0.087723
O	3.113890	-1.698063	-1.215876
H	3.889586	-1.151830	-1.379373

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	1.505365
N1	H21	1.031706
N1	H22	1.025356
N1	H2	1.017792
C3	C6	1.533827
C3	C5	1.518692
C3	H4	1.085766
C5	H9	1.091691
C5	H7	1.090573
C5	H8	1.090145
C6	N11	1.351383
C6	O10	1.216298
N11	C13	1.453566
N11	H12	1.010095
C13	C16	1.539732
C13	C15	1.531478
C13	H14	1.092297
C15	H18	1.091834
C15	H17	1.090207
C15	H19	1.087938
C16	N23	1.354298
C16	O20	1.225441
N23	C25	1.449568
N23	H24	1.010550
C25	C28	1.540720
C25	C27	1.529439
C25	H26	1.093091
C27	H29	1.091925
C27	H30	1.090582
C27	H31	1.089502
C28	O33	1.333269
C28	O32	1.202268
O33	H34	0.962708

Total SCF energy

	Value	Units
Total Energy	-819.34627642	Eh
Nuclear Repulsion	1252.50161507	Eh
Electronic Energy	-2071.84789149	Eh
One Electron Energy	-3586.02105687	Eh
Two Electron Energy	1514.17316538	Eh
Potential Energy	-1634.60140069	Eh
Kinetic Energy	815.25512428	Eh
Virial Ratio	2.00501825
Dispersion correction	-0.065435443	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.88787	-2.88252	1.00536
y	1.18692	-1.62433	-0.43741
z	-1.67056	2.18205	0.51149
μ [Debye]			3.07514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34627642	Eh
Final Single Point Energy	-819.41568133
Nuclear Repulsion	1252.50161507	Eh
Zero point vibrational energy	0.29442424	Eh
Dispersion correction	-0.065435443	Eh


Total enthalpy	-819.10136495	Eh
Final Gibbs free energy	-819.1589292	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License