/AAA AAA-H_ct_040_OptFreq

Title:	/AAA AAA-H_ct_040_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304243
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_040_OptFreq
N	0.989135	1.302060	1.023358
H	1.051862	2.036394	1.726645
C	2.256189	1.282068	0.221702
H	2.313386	2.265758	-0.242604
C	3.467817	1.090029	1.125979
C	2.305828	0.337628	-0.993168
H	3.465323	0.119781	1.621258
H	4.367173	1.164522	0.516692
H	3.507651	1.873999	1.885121
O	3.027376	0.715242	-1.889459
N	1.621189	-0.843508	-1.122977
H	1.882161	-1.265997	-2.002160
C	0.954494	-1.747214	-0.179917
H	0.757775	-2.645322	-0.769508
C	1.789151	-2.161637	1.023060
C	-0.420725	-1.196225	0.236358
H	2.763476	-2.517841	0.688936
H	1.936564	-1.349483	1.732894
H	1.286108	-2.963223	1.563473
O	-0.633546	-0.814660	1.381960
H	0.151273	1.490874	0.438914
H	0.759620	0.420624	1.507414
N	-1.333629	-1.127136	-0.747746
H	-1.039937	-1.381181	-1.675345
C	-2.630076	-0.485801	-0.607762
H	-3.119115	-0.565419	-1.582076
C	-3.535140	-1.150860	0.434208
C	-2.473226	1.013522	-0.368767
H	-3.119660	-1.051249	1.434327
H	-4.523868	-0.696644	0.407605
H	-3.631124	-2.209496	0.194620
O	-1.424601	1.619084	-0.288415
O	-3.651932	1.613368	-0.299944
H	-3.519381	2.564310	-0.180977

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	1.499493
N1	H21	1.038864
N1	H22	1.031463
N1	H2	1.018722
C3	C6	1.539591
C3	C5	1.524020
C3	H4	1.089265
C5	H9	1.092013
C5	H7	1.089352
C5	H8	1.088862
C6	N11	1.371373
C6	O10	1.211017
N11	C13	1.466468
N11	H12	1.009736
C13	C16	1.538864
C13	C15	1.521694
C13	H14	1.092206
C15	H17	1.089876
C15	H19	1.089788
C15	H18	1.088664
C16	N23	1.344109
C16	O20	1.226087
N23	C25	1.453162
N23	H24	1.005601
C25	C27	1.532040
C25	C28	1.526332
C25	H26	1.093063
C27	H31	1.089645
C27	H30	1.088395
C27	H29	1.087559
C28	O33	1.324349
C28	O32	1.213580
O33	H34	0.967478

Total SCF energy

	Value	Units
Total Energy	-819.34320998	Eh
Nuclear Repulsion	1256.12472451	Eh
Electronic Energy	-2075.46793449	Eh
One Electron Energy	-3593.15150857	Eh
Two Electron Energy	1517.68357407	Eh
Potential Energy	-1634.58720432	Eh
Kinetic Energy	815.24399433	Eh
Virial Ratio	2.00502821
Dispersion correction	-0.064810155	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.86506	-5.13984	-0.27478
y	-4.35811	4.62568	0.26756
z	7.62546	-6.84884	0.77662
μ [Debye]			2.20161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34320998	Eh
Final Single Point Energy	-819.411642
Nuclear Repulsion	1256.12472451	Eh
Zero point vibrational energy	0.29438205	Eh
Dispersion correction	-0.064810155	Eh


Total enthalpy	-819.09780428	Eh
Final Gibbs free energy	-819.15519768	Eh

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