/YGG YGG-H_tc_024_OptFreq

Title:	/YGG YGG-H_tc_024_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303881
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_tc_024_OptFreq
N	-3.288114	1.605657	0.101494
H	-4.204717	1.229278	-0.089914
C	-3.194205	2.575493	1.175024
C	-3.027309	1.938195	2.551296
H	-2.370669	3.271706	1.023586
H	-4.109213	3.169412	1.187179
O	-2.417259	2.456049	3.454756
C	-2.294102	0.729414	-0.192207
C	-0.867280	1.156377	0.160714
O	-2.487423	-0.335909	-0.745279
N	-0.037879	-0.018824	0.010796
H	-0.784602	1.536769	1.181011
H	-0.546551	1.947914	-0.520412
H	-0.553060	-0.884276	-0.084427
C	1.282941	-0.001551	0.021414
C	1.980458	-1.364666	0.137776
O	2.006830	0.991536	-0.006266
H	1.427048	-2.168439	-0.345573
O	-3.615825	0.745285	2.625150
H	-3.403580	0.345698	3.489494
N	3.276037	-1.142469	-0.595155
H	4.047205	-1.682405	-0.206944
H	3.206353	-1.331338	-1.594222
H	3.429990	-0.116731	-0.462443
C	2.300063	-1.680853	1.617300
H	3.182018	-1.098019	1.899834
H	2.557158	-2.739267	1.702633
C	1.168046	-1.311699	2.544142
C	0.092875	-2.168735	2.764566
C	1.150322	-0.049088	3.130175
C	-0.990001	-1.768048	3.532437
H	0.092443	-3.165236	2.334120
C	0.076059	0.366096	3.900393
H	1.979705	0.632229	2.974379
C	-0.999468	-0.494378	4.092543
H	-1.827419	-2.431779	3.707738
H	0.067976	1.355030	4.343866
O	-2.096365	-0.124604	4.819334
H	-2.008599	0.801705	5.077777

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	1.449782
N1	C8	1.357248
N1	H2	1.009187
C3	C4	1.525820
C3	H6	1.090929
C3	H5	1.088971
C4	O19	1.332231
C4	O7	1.206886
C8	C9	1.530579
C8	O10	1.215802
C9	N11	1.446195
C9	H13	1.092397
C9	H12	1.092035
N11	C15	1.320976
N11	H14	1.011675
C15	C16	1.535628
C15	O17	1.229229
C16	C25	1.546322
C16	N21	1.505020
C16	H18	1.089009
O19	H20	0.975607
N21	H24	1.045683
N21	H23	1.019148
N21	H22	1.018302
C25	C28	1.508898
C25	H26	1.094242
C25	H27	1.092529
C28	C29	1.392512
C28	C30	1.392097
C29	C31	1.386649
C29	H32	1.085494
C30	C33	1.385516
C30	H34	1.084593
C31	C35	1.391418
C31	H36	1.082838
C33	C35	1.390718
C33	H37	1.083847
C35	O38	1.366800
O38	H39	0.965683

Total SCF energy

	Value	Units
Total Energy	-1047.12748686	Eh
Nuclear Repulsion	1832.20916329	Eh
Electronic Energy	-2879.33665015	Eh
One Electron Energy	-5048.39602929	Eh
Two Electron Energy	2169.05937914	Eh
Potential Energy	-2089.10876142	Eh
Kinetic Energy	1041.98127456	Eh
Virial Ratio	2.00493887
Dispersion correction	-0.087572164	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.25117	-6.41335	3.83782
y	-3.46251	1.90269	-1.55982
z	-3.71827	1.37487	-2.34339
μ [Debye]			12.09784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12748686	Eh
Final Single Point Energy	-1047.22235076
Nuclear Repulsion	1832.20916329	Eh
Zero point vibrational energy	0.32486565	Eh
Dispersion correction	-0.087572164	Eh


Total enthalpy	-1046.8740383	Eh
Final Gibbs free energy	-1046.9363434	Eh

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