/YGG YGG-H_cc_038_OptFreq

Title:	/YGG YGG-H_cc_038_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304118
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_038_OptFreq
N	-3.473616	-0.846129	0.164023
H	-4.305727	-0.321078	-0.056379
C	-3.638449	-2.173551	0.700614
C	-3.644212	-3.332723	-0.283016
H	-2.856910	-2.405111	1.427039
H	-4.579488	-2.227462	1.247384
O	-4.044376	-4.424229	0.031077
C	-2.332530	-0.134950	0.008736
C	-1.001541	-0.857187	0.251583
O	-2.333960	1.036283	-0.313983
N	0.017521	0.173847	0.278953
H	-0.842515	-1.582924	-0.548776
H	-1.025821	-1.402303	1.194372
H	-0.366590	1.115376	0.308830
C	1.331445	0.100156	0.142785
C	2.043699	-1.243138	-0.177225
O	2.062807	1.094033	0.207130
H	1.708524	-1.571200	-1.160140
O	-3.126016	-3.037276	-1.477697
H	-3.133838	-3.845482	-2.011297
N	3.473388	-0.798043	-0.315797
H	3.862118	-0.966304	-1.239449
H	3.359114	0.256406	-0.130788
H	4.082612	-1.219183	0.380870
C	1.901133	-2.395955	0.838974
H	1.625484	-2.000358	1.818589
H	2.884947	-2.861744	0.960848
C	0.913599	-3.454620	0.399481
C	-0.083674	-3.905212	1.255319
C	0.982162	-4.005473	-0.880075
C	-1.034101	-4.823892	0.831244
H	-0.131786	-3.529219	2.272862
C	0.041507	-4.916421	-1.322813
H	1.779306	-3.721462	-1.561200
C	-0.998581	-5.301133	-0.477795
H	-1.813014	-5.158329	1.506323
H	0.085742	-5.329144	-2.322937
O	-1.942023	-6.123350	-0.990073
H	-2.729439	-6.113176	-0.432473

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	1.441232
N1	C8	1.353502
N1	H2	1.008298
C3	C4	1.520277
C3	H5	1.091841
C3	H6	1.089687
C4	O19	1.335320
C4	O7	1.204230
C8	C9	1.533666
C8	O10	1.214881
C9	N11	1.449920
C9	H12	1.092043
C9	H13	1.089308
N11	C15	1.323015
N11	H14	1.017306
C15	C16	1.553754
C15	O17	1.235646
C16	C25	1.543364
C16	N21	1.503769
C16	H18	1.089077
O19	H20	0.968497
N21	H23	1.076638
N21	H24	1.016788
N21	H22	1.016148
C25	C28	1.512993
C25	H27	1.095309
C25	H26	1.091845
C28	C30	1.394777
C28	C29	1.389261
C29	C31	1.388209
C29	H32	1.085854
C30	C33	1.382272
C30	H34	1.086293
C31	C35	1.393773
C31	H36	1.083644
C33	C35	1.394217
C33	H37	1.082841
C35	O38	1.352240
O38	H39	0.964907

Total SCF energy

	Value	Units
Total Energy	-1047.11339528	Eh
Nuclear Repulsion	1803.04417893	Eh
Electronic Energy	-2850.15757421	Eh
One Electron Energy	-4989.21910688	Eh
Two Electron Energy	2139.06153267	Eh
Potential Energy	-2089.07347835	Eh
Kinetic Energy	1041.96008307	Eh
Virial Ratio	2.00494579
Dispersion correction	-0.087086034	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.13748	-6.52561	3.61187
y	-1.17052	1.56275	0.39223
z	2.76236	-2.57201	0.19035
μ [Debye]			9.24729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11339528	Eh
Final Single Point Energy	-1047.20816615
Nuclear Repulsion	1803.04417893	Eh
Zero point vibrational energy	0.32336791	Eh
Dispersion correction	-0.087086034	Eh


Total enthalpy	-1046.86138576	Eh
Final Gibbs free energy	-1046.92448753	Eh

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