/YGG YGG-H_tc_041_OptFreq

Title:	/YGG YGG-H_tc_041_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303864
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_041_OptFreq
N	-1.655274	0.836731	-2.317939
H	-2.374774	1.160622	-2.945047
C	-0.608744	0.028977	-2.887468
C	0.792738	0.608458	-2.855334
H	-0.545957	-0.969690	-2.454278
H	-0.843810	-0.116908	-3.944844
O	1.784805	-0.092864	-2.881401
C	-1.789964	1.403188	-1.075185
C	-0.772373	1.174801	0.044502
O	-2.721497	2.134895	-0.834214
N	0.045870	-0.026752	-0.016378
H	-0.096066	2.029363	0.046866
H	-1.345248	1.203127	0.970562
H	-0.410835	-0.922482	0.029921
C	1.388379	0.013099	0.002656
C	2.112326	-1.334351	-0.058847
O	2.061295	1.030784	0.038363
H	1.559545	-2.072760	-0.639180
O	0.825627	1.928075	-2.804534
H	1.746191	2.224108	-2.771466
N	3.369209	-1.040356	-0.811189
H	4.050894	-1.790342	-0.672758
H	3.145518	-0.889030	-1.802909
H	3.724871	-0.147330	-0.448963
C	2.463949	-1.872681	1.335108
H	1.532418	-2.164356	1.824791
H	2.897125	-1.061941	1.926210
C	3.424239	-3.033949	1.243967
C	3.000262	-4.278697	0.768687
C	4.765588	-2.877903	1.581314
C	3.883678	-5.331655	0.633190
H	1.955557	-4.435587	0.517181
C	5.667104	-3.928242	1.451118
H	5.116787	-1.930175	1.978510
C	5.227375	-5.159810	0.975614
H	3.554947	-6.300177	0.278156
H	6.705456	-3.790884	1.733111
O	6.041310	-6.227883	0.824280
H	6.931607	-6.023857	1.122386

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	1.439463
N1	C8	1.372389
N1	H2	1.007894
C3	C4	1.516899
C3	H6	1.092970
C3	H5	1.090381
C4	O19	1.321004
C4	O7	1.215207
C8	C9	1.530147
C8	O10	1.208808
C9	N11	1.454977
C9	H12	1.089804
C9	H13	1.089300
N11	C15	1.343235
N11	H14	1.006506
C15	C16	1.530851
C15	O17	1.220563
C16	C25	1.535105
C16	N21	1.494057
C16	H18	1.089771
O19	H20	0.967557
N21	H23	1.027835
N21	H24	1.027229
N21	H22	1.022906
C25	C28	1.509638
C25	H27	1.092860
C25	H26	1.092069
C28	C29	1.398229
C28	C30	1.391895
C29	C31	1.381124
C29	H32	1.085946
C30	C33	1.390286
C30	H34	1.085953
C31	C35	1.397250
C31	H36	1.082658
C33	C35	1.391483
C33	H37	1.084694
C35	O38	1.351359
O38	H39	0.960793

Total SCF energy

	Value	Units
Total Energy	-1047.13018214	Eh
Nuclear Repulsion	1718.52148538	Eh
Electronic Energy	-2765.65166752	Eh
One Electron Energy	-4820.17573607	Eh
Two Electron Energy	2054.52406855	Eh
Potential Energy	-2089.11532303	Eh
Kinetic Energy	1041.98514089	Eh
Virial Ratio	2.00493773
Dispersion correction	-0.084606688	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.89320	-2.08290	1.81030
y	-4.67692	3.65943	-1.01748
z	2.18824	-2.80866	-0.62042
μ [Debye]			5.50895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13018214	Eh
Final Single Point Energy	-1047.22003769
Nuclear Repulsion	1718.52148538	Eh
Zero point vibrational energy	0.32430658	Eh
Dispersion correction	-0.084606688	Eh


Total enthalpy	-1046.87244844	Eh
Final Gibbs free energy	-1046.93629059	Eh

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