/YGG YGG-H_cc_071_OptFreq

Title:	/YGG YGG-H_cc_071_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304088
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_cc_071_OptFreq
N	-2.510224	-1.312178	1.656785
H	-2.616203	-1.700879	2.582021
C	-3.612152	-0.531812	1.137832
C	-3.353063	0.968625	1.207440
H	-3.839298	-0.786609	0.099797
H	-4.506933	-0.768356	1.710876
O	-2.260587	1.463656	1.305787
C	-1.246089	-1.331989	1.204049
C	-0.922244	-0.742151	-0.169299
O	-0.347004	-1.853166	1.864640
N	0.179057	0.195802	-0.069517
H	-1.759975	-0.212268	-0.609827
H	-0.682957	-1.567704	-0.835573
H	-0.115563	1.119567	0.224554
C	1.419513	-0.082438	0.407705
C	2.132702	-1.433432	0.186455
O	2.079759	0.740427	1.013770
H	3.107818	-1.145285	-0.208735
O	-4.489933	1.652942	1.101948
H	-4.287560	2.599172	1.111758
N	2.379924	-1.918561	1.586735
H	2.937573	-2.774619	1.574615
H	2.849134	-1.181612	2.115842
H	1.446375	-2.093144	1.998759
C	1.595491	-2.591666	-0.652191
H	1.389802	-2.215180	-1.656237
H	0.667873	-2.973318	-0.229077
C	2.615179	-3.708399	-0.692083
C	3.751418	-3.618884	-1.493400
C	2.465865	-4.833260	0.120668
C	4.712166	-4.617624	-1.486379
H	3.888229	-2.763102	-2.147316
C	3.420421	-5.837983	0.143351
H	1.574607	-4.941292	0.732826
C	4.550834	-5.732124	-0.663473
H	5.584996	-4.536064	-2.125512
H	3.299237	-6.715572	0.765666
O	5.449888	-6.741843	-0.607686
H	6.175332	-6.583716	-1.217195

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	1.446558
N1	C8	1.342907
N1	H2	1.009149
C3	C4	1.524232
C3	H5	1.092718
C3	H6	1.088561
C4	O19	1.331124
C4	O7	1.203425
C8	C9	1.529336
C8	O10	1.231406
C9	N11	1.450026
C9	H13	1.087528
C9	H12	1.084728
N11	C15	1.357899
N11	H14	1.013223
C15	C16	1.543624
C15	O17	1.216695
C16	C25	1.527556
C16	N21	1.502416
C16	H18	1.090896
O19	H20	0.967679
N21	H24	1.035257
N21	H22	1.021741
N21	H23	1.021375
C25	C28	1.512762
C25	H26	1.091860
C25	H27	1.088650
C28	C30	1.395769
C28	C29	1.393256
C29	C31	1.385845
C29	H32	1.085673
C30	C33	1.386059
C30	H34	1.086623
C31	C35	1.394745
C31	H36	1.084885
C33	C35	1.392840
C33	H37	1.082647
C35	O38	1.353123
O38	H39	0.960611

Total SCF energy

	Value	Units
Total Energy	-1047.13362180	Eh
Nuclear Repulsion	1682.27897315	Eh
Electronic Energy	-2729.41259495	Eh
One Electron Energy	-4748.56226214	Eh
Two Electron Energy	2019.14966719	Eh
Potential Energy	-2089.10804905	Eh
Kinetic Energy	1041.97442726	Eh
Virial Ratio	2.00495136
Dispersion correction	-0.084138648	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.81239	-1.81988	-1.00749
y	-4.39208	4.36835	-0.02372
z	-2.81143	2.82389	0.01247
μ [Debye]			2.56175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1336218	Eh
Final Single Point Energy	-1047.22395683
Nuclear Repulsion	1682.27897315	Eh
Zero point vibrational energy	0.32563242	Eh
Dispersion correction	-0.084138648	Eh


Total enthalpy	-1046.87434924	Eh
Final Gibbs free energy	-1046.93828701	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License