/AAA AAA-H_ct_030_OptFreq

Title:	/AAA AAA-H_ct_030_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304252
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_030_OptFreq
N	4.439635	-1.319802	-0.439372
H	4.601108	-2.319374	-0.341275
C	2.970784	-0.985300	-0.537061
H	2.737210	-0.793936	-1.579787
C	2.172053	-2.151379	0.028937
C	2.871484	0.291253	0.329202
H	2.491718	-2.363609	1.051816
H	2.310300	-3.039900	-0.590543
H	1.116028	-1.899024	0.076013
O	3.793447	0.462891	1.127181
N	1.888274	1.188845	0.203500
H	1.991637	1.920374	0.893852
C	0.607470	1.210423	-0.501593
H	0.383071	2.272017	-0.625498
C	0.594181	0.566874	-1.886196
C	-0.479664	0.554761	0.364873
H	1.409397	0.947983	-2.502958
H	-0.346295	0.817456	-2.376767
H	0.636459	-0.520266	-1.832226
O	-0.246099	-0.464394	0.988821
H	4.985309	-0.967405	-1.222842
H	4.715687	-0.791785	0.431460
N	-1.683847	1.155911	0.344588
H	-1.835580	1.945941	-0.259471
C	-2.846295	0.511123	0.931046
H	-2.576596	0.158555	1.926397
C	-4.010872	1.493525	1.020934
C	-3.288597	-0.730020	0.161551
H	-4.294064	1.856694	0.029574
H	-4.873456	0.997165	1.462248
H	-3.737219	2.344111	1.645838
O	-4.027539	-1.553239	0.618403
O	-2.807361	-0.782767	-1.100692
H	-3.190684	-1.572781	-1.504883

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	1.509622
N1	H22	1.055156
N1	H21	1.017727
N1	H2	1.017271
C3	C6	1.545917
C3	C5	1.522519
C3	H4	1.085566
C5	H7	1.092478
C5	H8	1.091942
C5	H9	1.086779
C6	N11	1.337226
C6	O10	1.231359
N11	C13	1.462218
N11	H12	1.011140
C13	C16	1.537048
C13	C15	1.526911
C13	H14	1.092103
C15	H17	1.090970
C15	H18	1.089930
C15	H19	1.089300
C16	N23	1.346050
C16	O20	1.217596
N23	C25	1.452918
N23	H24	1.006011
C25	C27	1.526248
C25	C28	1.525841
C25	H26	1.089846
C27	H29	1.093108
C27	H31	1.090361
C27	H30	1.088661
C28	O33	1.351898
C28	O32	1.196845
O33	H34	0.966659

Total SCF energy

	Value	Units
Total Energy	-819.33828428	Eh
Nuclear Repulsion	1190.55017698	Eh
Electronic Energy	-2009.88846127	Eh
One Electron Energy	-3463.35352911	Eh
Two Electron Energy	1453.46506784	Eh
Potential Energy	-1634.57059523	Eh
Kinetic Energy	815.23231094	Eh
Virial Ratio	2.00503657
Dispersion correction	-0.061954212	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.94434	-1.58245	4.36189
y	0.11480	-0.14388	-0.02908
z	-6.51657	4.09205	-2.42451
μ [Debye]			12.68487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33828428	Eh
Final Single Point Energy	-819.40445057
Nuclear Repulsion	1190.55017698	Eh
Zero point vibrational energy	0.2935584	Eh
Dispersion correction	-0.061954212	Eh


Total enthalpy	-819.09027919	Eh
Final Gibbs free energy	-819.14883446	Eh

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