/YGG YGG-H_tc_063_OptFreq

Title:	/YGG YGG-H_tc_063_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303617
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_063_OptFreq
N	-0.675123	1.844714	-2.285487
H	-0.976653	2.589487	-2.897170
C	-0.652406	0.508504	-2.839916
C	0.761597	-0.043754	-2.956114
H	-1.251651	-0.206156	-2.279969
H	-1.065395	0.538364	-3.850982
O	1.020722	-1.226732	-2.947068
C	-0.826381	2.216929	-0.957297
C	-0.711581	1.210096	0.194553
O	-1.087778	3.359045	-0.679666
N	0.054958	-0.011260	0.008214
H	-1.730613	0.931777	0.467148
H	-0.296756	1.787921	1.019436
H	-0.421353	-0.896178	0.037592
C	1.400103	0.001066	-0.042253
C	2.103946	-1.357365	-0.090127
O	2.071377	1.016199	-0.074752
H	1.442539	-2.161383	-0.410583
O	1.738483	0.850978	-3.050219
H	1.385578	1.736162	-2.864496
N	3.150974	-1.217809	-1.150225
H	3.882755	-1.920738	-1.008713
H	2.706749	-1.318973	-2.078080
H	3.548420	-0.274905	-1.076964
C	2.770693	-1.687147	1.253486
H	1.977253	-1.880267	1.978378
H	3.316347	-0.805662	1.597486
C	3.698092	-2.870362	1.123224
C	3.199822	-4.168969	1.032542
C	5.078741	-2.683230	1.028456
C	4.047675	-5.249756	0.851646
H	2.132610	-4.348232	1.120031
C	5.939434	-3.753584	0.843440
H	5.495201	-1.684955	1.128889
C	5.424381	-5.044801	0.753764
H	3.642907	-6.254665	0.795345
H	7.010795	-3.609909	0.783819
O	6.307460	-6.052788	0.576870
H	5.857636	-6.901537	0.561526

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	1.446846
N1	C8	1.387628
N1	H2	1.009833
C3	C4	1.522464
C3	H6	1.092569
C3	H5	1.087830
C4	O19	1.328046
C4	O7	1.211059
C8	C9	1.534161
C8	O10	1.204091
C9	N11	1.453965
C9	H12	1.090961
C9	H13	1.089217
N11	C15	1.346148
N11	H14	1.005393
C15	C16	1.530693
C15	O17	1.217440
C16	C25	1.535775
C16	N21	1.496513
C16	H18	1.089310
O19	H20	0.970869
N21	H23	1.033675
N21	H24	1.025865
N21	H22	1.024519
C25	C28	1.508985
C25	H27	1.092287
C25	H26	1.091930
C28	C30	1.396492
C28	C29	1.393871
C29	C31	1.385525
C29	H32	1.085694
C30	C33	1.385886
C30	H34	1.086314
C31	C35	1.395316
C31	H36	1.084827
C33	C35	1.393041
C33	H37	1.082595
C35	O38	1.351724
O38	H39	0.960704

Total SCF energy

	Value	Units
Total Energy	-1047.13018342	Eh
Nuclear Repulsion	1734.55004257	Eh
Electronic Energy	-2781.68022599	Eh
One Electron Energy	-4851.95138376	Eh
Two Electron Energy	2070.27115777	Eh
Potential Energy	-2089.10535985	Eh
Kinetic Energy	1041.97517643	Eh
Virial Ratio	2.00494734
Dispersion correction	-0.085783806	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99264	0.05230	-0.94034
y	-4.59203	3.22593	-1.36609
z	2.02376	-2.77874	-0.75498
μ [Debye]			4.63169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13018342	Eh
Final Single Point Energy	-1047.22142429
Nuclear Repulsion	1734.55004257	Eh
Zero point vibrational energy	0.32449287	Eh
Dispersion correction	-0.085783806	Eh


Total enthalpy	-1046.87385235	Eh
Final Gibbs free energy	-1046.93720364	Eh

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