/YGG YGG-H_tc_035_OptFreq

Title:	/YGG YGG-H_tc_035_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303870
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_035_OptFreq
N	-2.868154	1.326441	-1.911775
H	-3.610881	0.857159	-2.407222
C	-2.712453	2.756081	-2.077549
C	-1.893086	3.132394	-3.303483
H	-3.700554	3.208724	-2.176034
H	-2.229586	3.200301	-1.210658
O	-0.920728	3.829710	-3.288153
C	-2.035847	0.510299	-1.235998
C	-0.863832	1.135748	-0.467755
O	-2.197495	-0.701726	-1.208073
N	-0.056404	0.008623	-0.040793
H	-1.242565	1.709498	0.381875
H	-0.274265	1.807316	-1.094375
H	-0.550411	-0.834536	-0.319344
C	1.296141	0.060118	-0.055514
C	2.033556	-1.285338	-0.136055
O	1.961434	1.068664	-0.053536
H	2.803116	-1.308418	0.634554
O	-2.397927	2.591462	-4.440313
H	-1.909943	2.980190	-5.180352
N	1.102932	-2.451171	0.134265
H	1.636036	-3.310113	0.269716
H	0.523034	-2.295649	0.960062
H	0.493463	-2.587810	-0.684805
C	2.622075	-1.462049	-1.548984
H	3.098319	-2.444125	-1.626489
H	3.404552	-0.711246	-1.653347
C	1.540052	-1.269123	-2.582714
C	0.698663	-2.313986	-2.975651
C	1.263110	0.010292	-3.058808
C	-0.430115	-2.081966	-3.747524
H	0.940661	-3.340720	-2.705631
C	0.147749	0.253763	-3.841948
H	1.916881	0.834679	-2.797889
C	-0.731534	-0.783304	-4.150042
H	-1.090653	-2.889287	-4.036296
H	-0.037912	1.256396	-4.208281
O	-1.880254	-0.584658	-4.836714
H	-2.028487	0.356859	-4.969985

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	1.447617
N1	C8	1.347404
N1	H2	1.008631
C3	C4	1.521804
C3	H5	1.091297
C3	H6	1.087195
C4	O19	1.356412
C4	O7	1.196647
C8	C9	1.534602
C8	O10	1.223076
C9	N11	1.450740
C9	H12	1.092931
C9	H13	1.091442
N11	C15	1.353605
N11	H14	1.016145
C15	C16	1.536398
C15	O17	1.208215
C16	C25	1.540763
C16	N21	1.516015
C16	H18	1.089309
O19	H20	0.967934
N21	H24	1.030048
N21	H23	1.020985
N21	H22	1.019965
C25	C28	1.508838
C25	H26	1.094207
C25	H27	1.089434
C28	C29	1.397882
C28	C30	1.392934
C29	C31	1.386997
C29	H32	1.088879
C30	C33	1.384419
C30	H34	1.084025
C31	C35	1.392622
C31	H36	1.082343
C33	C35	1.394119
C33	H37	1.083486
C35	O38	1.352973
O38	H39	0.962387

Total SCF energy

	Value	Units
Total Energy	-1047.10825856	Eh
Nuclear Repulsion	1844.00086479	Eh
Electronic Energy	-2891.10912335	Eh
One Electron Energy	-5071.15648601	Eh
Two Electron Energy	2180.04736266	Eh
Potential Energy	-2089.08185955	Eh
Kinetic Energy	1041.97360098	Eh
Virial Ratio	2.00492782
Dispersion correction	-0.090602040	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.07391	-3.55746	0.51646
y	-6.87621	4.28280	-2.59341
z	5.10404	-3.00926	2.09479
μ [Debye]			8.57480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10825856	Eh
Final Single Point Energy	-1047.20516212
Nuclear Repulsion	1844.00086479	Eh
Zero point vibrational energy	0.3246947	Eh
Dispersion correction	-0.090602040	Eh


Total enthalpy	-1046.8566619	Eh
Final Gibbs free energy	-1046.91950651	Eh

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