/YGG YGG-H_cc_050_OptFreq

Title:	/YGG YGG-H_cc_050_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304107
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_050_OptFreq
N	-3.253717	-1.695991	-0.131251
H	-4.195765	-1.337989	-0.126704
C	-3.056570	-3.122740	-0.028526
C	-2.773531	-3.656114	1.371001
H	-3.960590	-3.619836	-0.383474
H	-2.247649	-3.467515	-0.672724
O	-2.190901	-4.689617	1.560608
C	-2.303339	-0.748558	0.016942
C	-0.852841	-1.231336	0.165477
O	-2.548200	0.442449	0.028549
N	-0.034315	-0.036076	0.117799
H	-0.605135	-1.919970	-0.645595
H	-0.745379	-1.759454	1.115851
H	-0.588695	0.818796	0.086843
C	1.279734	0.085864	0.021210
C	2.192733	-1.155471	0.115173
O	1.867696	1.158844	-0.126195
H	1.762186	-2.055631	-0.319843
O	-3.245822	-2.858346	2.331316
H	-2.993786	-3.219440	3.198532
N	3.387262	-0.725516	-0.694300
H	4.264436	-1.081117	-0.320078
H	3.317728	-0.975683	-1.678900
H	3.322711	0.323107	-0.605808
C	2.664229	-1.391499	1.559684
H	3.144496	-0.473925	1.911591
H	3.419023	-2.183777	1.546782
C	1.535118	-1.775152	2.479513
C	0.849497	-0.806375	3.204479
C	1.130749	-3.105254	2.580571
C	-0.240226	-1.149474	3.991970
H	1.156290	0.232691	3.150186
C	0.052175	-3.465133	3.369283
H	1.665503	-3.879246	2.038999
C	-0.639437	-2.479318	4.065378
H	-0.777313	-0.384177	4.541831
H	-0.273669	-4.493917	3.440266
O	-1.733611	-2.878819	4.782922
H	-2.045542	-2.163632	5.344827

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	1.443964
N1	C8	1.350114
N1	H2	1.007790
C3	C4	1.524229
C3	H5	1.091029
C3	H6	1.090052
C4	O19	1.334802
C4	O7	1.201473
C8	C9	1.535930
C8	O10	1.215973
C9	N11	1.449450
C9	H13	1.092551
C9	H12	1.092434
N11	C15	1.323225
N11	H14	1.019363
C15	C16	1.543797
C15	O17	1.232361
C16	C25	1.537735
C16	N21	1.505658
C16	H18	1.088530
O19	H20	0.972612
N21	H24	1.054328
N21	H23	1.018261
N21	H22	1.017806
C25	C28	1.506043
C25	H27	1.094342
C25	H26	1.093818
C28	C30	1.393879
C28	C29	1.390748
C29	C31	1.387572
C29	H32	1.084771
C30	C33	1.383800
C30	H34	1.085507
C31	C35	1.390411
C31	H36	1.084661
C33	C35	1.390937
C33	H37	1.081485
C35	O38	1.368096
O38	H39	0.961525

Total SCF energy

	Value	Units
Total Energy	-1047.12910390	Eh
Nuclear Repulsion	1829.46128256	Eh
Electronic Energy	-2876.59038646	Eh
One Electron Energy	-5042.50758338	Eh
Two Electron Energy	2165.91719693	Eh
Potential Energy	-2090.02475096	Eh
Kinetic Energy	1042.89564707	Eh
Virial Ratio	2.00405933
Dispersion correction	-0.087441625	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.29917	-6.75295	3.54623
y	-1.42091	1.28770	-0.13321
z	-3.90327	1.91653	-1.98675
μ [Debye]			10.33753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1291039	Eh
Final Single Point Energy	-1047.21747143
Nuclear Repulsion	1829.46128256	Eh
Zero point vibrational energy	0.3241948	Eh
Dispersion correction	-0.087441625	Eh


Total enthalpy	-1046.8717325	Eh
Final Gibbs free energy	-1046.93858035	Eh

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