/YGG YGG-H_cc_049_OptFreq

Title:	/YGG YGG-H_cc_049_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304108
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_049_OptFreq
N	-3.333127	-1.205438	-0.752250
H	-4.194652	-0.700224	-0.894045
C	-3.435232	-2.584584	-0.347740
C	-3.501677	-2.751199	1.165071
H	-4.323720	-3.027493	-0.796811
H	-2.589061	-3.172736	-0.712080
O	-3.315936	-1.861343	1.950329
C	-2.282838	-0.392653	-0.482660
C	-0.951134	-1.067136	-0.117445
O	-2.346192	0.816960	-0.565757
N	-0.018626	0.016808	0.124191
H	-0.632516	-1.695550	-0.953392
H	-1.074374	-1.689083	0.767888
H	-0.474950	0.928394	0.135940
C	1.302658	0.018817	0.124807
C	2.100940	-1.300536	0.016568
O	1.989617	1.039713	0.220009
H	1.655716	-2.026261	-0.661625
O	-3.743100	-4.020390	1.500469
H	-3.644014	-4.094675	2.464427
N	3.406302	-0.815059	-0.554628
H	3.444954	-0.867401	-1.570378
H	3.373539	0.205364	-0.265388
H	4.212439	-1.296360	-0.163071
C	2.385073	-1.917866	1.394954
H	2.763346	-1.129806	2.051778
H	3.183930	-2.656387	1.271634
C	1.189386	-2.593228	2.017388
C	0.406363	-1.942124	2.969338
C	0.860650	-3.895824	1.656726
C	-0.678048	-2.575315	3.553439
H	0.648343	-0.927681	3.267727
C	-0.222865	-4.543385	2.233371
H	1.465730	-4.429870	0.930385
C	-0.981705	-3.883889	3.193584
H	-1.292157	-2.073660	4.289414
H	-0.466638	-5.561322	1.948727
O	-2.058046	-4.475540	3.799136
H	-1.994751	-5.431328	3.714841

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	1.440867
N1	C8	1.355140
N1	H2	1.008748
C3	C4	1.523408
C3	H6	1.093010
C3	H5	1.089607
C4	O19	1.334774
C4	O7	1.201238
C8	C9	1.536797
C8	O10	1.214118
C9	N11	1.450136
C9	H12	1.093265
C9	H13	1.088954
N11	C15	1.321286
N11	H14	1.019489
C15	C16	1.545853
C15	O17	1.234182
C16	C25	1.536807
C16	N21	1.505298
C16	H18	1.088507
O19	H20	0.971880
N21	H23	1.061130
N21	H22	1.017832
N21	H24	1.017263
C25	C28	1.507715
C25	H27	1.094894
C25	H26	1.093411
C28	C29	1.394012
C28	C30	1.391007
C29	C31	1.384938
C29	H32	1.084751
C30	C33	1.387753
C30	H34	1.085771
C31	C35	1.390708
C31	H36	1.081872
C33	C35	1.390245
C33	H37	1.084732
C35	O38	1.369399
O38	H39	0.961583

Total SCF energy

	Value	Units
Total Energy	-1047.12431698	Eh
Nuclear Repulsion	1802.77445045	Eh
Electronic Energy	-2849.89876743	Eh
One Electron Energy	-4989.57921136	Eh
Two Electron Energy	2139.68044393	Eh
Potential Energy	-2089.09291746	Eh
Kinetic Energy	1041.96860048	Eh
Virial Ratio	2.00494805
Dispersion correction	-0.086762646	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.17590	-7.20195	3.97395
y	-5.38795	3.48698	-1.90097
z	-4.19058	2.02336	-2.16722
μ [Debye]			12.47886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12431698	Eh
Final Single Point Energy	-1047.21685402
Nuclear Repulsion	1802.77445045	Eh
Zero point vibrational energy	0.32385173	Eh
Dispersion correction	-0.086762646	Eh


Total enthalpy	-1046.87068589	Eh
Final Gibbs free energy	-1046.93372597	Eh

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