/AAA AAA-H_tc_040_OptFreq

Title:	/AAA AAA-H_tc_040_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304206
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_040_OptFreq
N	-4.488975	0.983445	0.127925
H	-3.782466	1.559833	0.677288
C	-3.643376	-0.190189	-0.285343
H	-4.068986	-1.087922	0.163224
C	-3.567817	-0.310094	-1.800041
C	-2.281995	0.131974	0.374264
H	-3.130424	0.589457	-2.239343
H	-2.939826	-1.156180	-2.076992
H	-4.557146	-0.479778	-2.227833
O	-2.190009	1.193480	0.992283
N	-1.311180	-0.748143	0.212977
H	-1.430674	-1.609247	-0.307577
C	0.040449	-0.545541	0.722888
H	0.291323	0.508136	0.600839
C	0.145186	-0.944734	2.197152
C	0.924165	-1.457845	-0.134031
H	-0.514805	-0.316420	2.794544
H	-0.137235	-1.991006	2.322396
H	1.162311	-0.816202	2.566557
O	0.433510	-2.432834	-0.677012
H	-4.835425	1.514310	-0.668423
H	-5.275026	0.729101	0.720777
N	2.242638	-1.156761	-0.226156
H	2.806666	-1.862308	-0.677077
C	2.898134	0.044916	0.276027
H	2.679040	0.192082	1.333499
C	4.409047	-0.082688	0.095400
C	2.406854	1.317018	-0.428565
H	4.668896	-0.206154	-0.958724
H	4.898527	0.816459	0.466506
H	4.783990	-0.940802	0.654676
O	2.374399	2.375113	0.125213
O	2.019275	1.179745	-1.711920
H	2.111631	0.260974	-1.989011

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	1.504408
N1	H2	1.064508
N1	H21	1.017848
N1	H22	1.016878
C3	C6	1.546683
C3	C5	1.521314
C3	H4	1.090083
C5	H7	1.092470
C5	H9	1.091133
C5	H8	1.089466
C6	N11	1.320266
C6	O10	1.231748
N11	C13	1.458752
N11	H12	1.013289
C13	C16	1.532176
C13	C15	1.530941
C13	H14	1.089986
C15	H18	1.090932
C15	H19	1.089736
C15	H17	1.089607
C16	N23	1.355548
C16	O20	1.219087
N23	C25	1.458043
N23	H24	1.009581
C25	C28	1.534943
C25	C27	1.527012
C25	H26	1.089911
C27	H29	1.092677
C27	H31	1.090748
C27	H30	1.088933
C28	O33	1.347613
C28	O32	1.194692
O33	H34	0.964079

Total SCF energy

	Value	Units
Total Energy	-819.33985097	Eh
Nuclear Repulsion	1203.81227965	Eh
Electronic Energy	-2023.15213062	Eh
One Electron Energy	-3489.23565337	Eh
Two Electron Energy	1466.08352275	Eh
Potential Energy	-1634.55542580	Eh
Kinetic Energy	815.21557483	Eh
Virial Ratio	2.00505912
Dispersion correction	-0.061708299	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.87503	1.96992	-4.90511
y	-3.66060	2.88423	-0.77637
z	1.45614	-1.62590	-0.16976
μ [Debye]			12.63038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33985097	Eh
Final Single Point Energy	-819.4058071
Nuclear Repulsion	1203.81227965	Eh
Zero point vibrational energy	0.2926594	Eh
Dispersion correction	-0.061708299	Eh


Total enthalpy	-819.09332888	Eh
Final Gibbs free energy	-819.1520267	Eh

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