/YGG YGG-H_tc_056_OptFreq

Title:	/YGG YGG-H_tc_056_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303624
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_056_OptFreq
N	-1.060240	2.125129	2.887533
H	-0.926847	2.124609	3.893103
C	-1.826844	3.239430	2.379294
C	-2.229842	4.103509	3.574476
H	-1.242595	3.852077	1.685152
H	-2.736138	2.910300	1.865965
O	-1.924473	3.822521	4.695527
C	-0.505806	1.142722	2.176948
C	-0.734104	1.167403	0.657488
O	0.151955	0.246901	2.712798
N	-0.068574	0.040407	0.049168
H	-0.344186	2.097200	0.243714
H	-1.802390	1.120421	0.442515
H	-0.521541	-0.852369	0.179093
C	1.285849	0.040258	0.101595
C	1.998750	-1.304969	0.329255
O	1.965019	1.044584	0.157672
H	2.969453	-1.228765	-0.158965
O	-2.947944	5.194330	3.290146
H	-3.107909	5.293556	2.346078
N	2.259106	-1.203347	1.821015
H	2.587567	-2.078876	2.221078
H	2.956431	-0.475561	1.982347
H	1.382413	-0.865709	2.293882
C	1.355347	-2.642784	-0.047326
H	2.080593	-3.425184	0.200843
H	1.281907	-2.646815	-1.136757
C	0.009201	-2.982512	0.553871
C	-0.133422	-3.320273	1.902459
C	-1.134538	-2.993277	-0.241806
C	-1.368135	-3.613065	2.449015
H	0.735296	-3.394408	2.549407
C	-2.383609	-3.289054	0.288976
H	-1.054062	-2.771296	-1.301210
C	-2.505940	-3.592259	1.641923
H	-1.471420	-3.878816	3.493308
H	-3.257273	-3.298662	-0.354082
O	-3.686940	-3.886344	2.231347
H	-4.394577	-3.911091	1.582033

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	1.444872
N1	C8	1.333211
N1	H2	1.014379
C3	C4	1.528888
C3	H6	1.094828
C3	H5	1.094768
C4	O19	1.336564
C4	O7	1.195391
C8	C9	1.536713
C8	O10	1.233807
C9	N11	1.443296
C9	H13	1.090713
C9	H12	1.089847
N11	C15	1.355437
N11	H14	1.009509
C15	C16	1.539381
C15	O17	1.213708
C16	C25	1.531512
C16	N21	1.517715
C16	H18	1.089234
O19	H20	0.962652
N21	H24	1.051757
N21	H23	1.020766
N21	H22	1.017098
C25	C28	1.512932
C25	H26	1.095317
C25	H27	1.091911
C28	C29	1.397538
C28	C30	1.393326
C29	C31	1.381654
C29	H32	1.085684
C30	C33	1.389026
C30	H34	1.085398
C31	C35	1.395145
C31	H36	1.082515
C33	C35	1.391892
C33	H37	1.084852
C35	O38	1.352282
O38	H39	0.960714

Total SCF energy

	Value	Units
Total Energy	-1047.12085872	Eh
Nuclear Repulsion	1731.50674369	Eh
Electronic Energy	-2778.62760241	Eh
One Electron Energy	-4846.70109533	Eh
Two Electron Energy	2068.07349292	Eh
Potential Energy	-2089.09418169	Eh
Kinetic Energy	1041.97332296	Eh
Virial Ratio	2.00494018
Dispersion correction	-0.084301790	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.49010	-3.38536	1.10474
y	-6.95594	5.83873	-1.11722
z	-7.05314	5.14391	-1.90923
μ [Debye]			6.28486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12085872	Eh
Final Single Point Energy	-1047.2104211
Nuclear Repulsion	1731.50674369	Eh
Zero point vibrational energy	0.32391026	Eh
Dispersion correction	-0.084301790	Eh


Total enthalpy	-1046.86371663	Eh
Final Gibbs free energy	-1046.92760965	Eh

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