/YGG YGG-H_tc_070_OptFreq

Title:	/YGG YGG-H_tc_070_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303610
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_070_OptFreq
N	-3.253547	1.687153	-0.021220
H	-4.212395	1.375647	-0.050184
C	-3.000964	3.113284	-0.072816
C	-4.229407	3.952926	0.229252
H	-2.245161	3.413290	0.654387
H	-2.653273	3.434043	-1.060543
O	-4.176765	5.136694	0.390981
C	-2.318122	0.719465	-0.021790
C	-0.860120	1.178921	-0.010555
O	-2.582368	-0.471102	-0.023386
N	-0.048636	-0.018165	-0.053532
H	-0.646927	1.756362	0.892590
H	-0.646997	1.822356	-0.867423
H	-0.577980	-0.886021	-0.039921
C	1.267494	0.013940	0.018999
C	2.023243	-1.332870	0.006856
O	1.948674	1.042043	0.088835
H	1.750731	-1.913732	-0.873032
O	-5.363835	3.231706	0.265253
H	-6.095594	3.839870	0.437142
N	3.456868	-0.896221	-0.127989
H	4.053558	-1.292959	0.594508
H	3.858433	-1.103936	-1.038859
H	3.359308	0.155941	-0.009582
C	1.838120	-2.166460	1.282109
H	2.114198	-1.556343	2.147221
H	2.534623	-3.010427	1.235169
C	0.422522	-2.665681	1.432386
C	-0.104465	-3.586122	0.524221
C	-0.396010	-2.198252	2.454047
C	-1.415185	-4.014176	0.619658
H	0.518731	-3.987983	-0.269704
C	-1.710398	-2.625142	2.567887
H	-0.007037	-1.488078	3.176409
C	-2.227919	-3.527587	1.643325
H	-1.827951	-4.725434	-0.084132
H	-2.335981	-2.250037	3.370565
O	-3.502829	-3.975286	1.684698
H	-3.978436	-3.569291	2.413577

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	1.449245
N1	C8	1.345898
N1	H2	1.008595
C3	C4	1.518327
C3	H6	1.095162
C3	H5	1.090901
C4	O19	1.344761
C4	O7	1.195924
C8	C9	1.528724
C8	O10	1.219540
C9	N11	1.446848
C9	H12	1.092959
C9	H13	1.092544
N11	C15	1.318518
N11	H14	1.016644
C15	C16	1.544410
C15	O17	1.235265
C16	C25	1.534735
C16	N21	1.504701
C16	H18	1.088975
O19	H20	0.966892
N21	H24	1.063289
N21	H22	1.017567
N21	H23	1.016899
C25	C28	1.508550
C25	H27	1.095263
C25	H26	1.094020
C28	C29	1.396313
C28	C30	1.390063
C29	C31	1.382145
C29	H32	1.086362
C30	C33	1.386654
C30	H34	1.085106
C31	C35	1.394704
C31	H36	1.082397
C33	C35	1.391779
C33	H37	1.084597
C35	O38	1.351866
O38	H39	0.960364

Total SCF energy

	Value	Units
Total Energy	-1047.12998210	Eh
Nuclear Repulsion	1695.75616221	Eh
Electronic Energy	-2742.88614431	Eh
One Electron Energy	-4776.56504765	Eh
Two Electron Energy	2033.67890334	Eh
Potential Energy	-2089.09549166	Eh
Kinetic Energy	1041.96550956	Eh
Virial Ratio	2.00495647
Dispersion correction	-0.081322760	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.38748	-9.13128	4.25620
y	-4.84415	3.97982	-0.86433
z	0.00283	-0.54456	-0.54173
μ [Debye]			11.12476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1299821	Eh
Final Single Point Energy	-1047.21672146
Nuclear Repulsion	1695.75616221	Eh
Zero point vibrational energy	0.3225218	Eh
Dispersion correction	-0.081322760	Eh


Total enthalpy	-1046.87118571	Eh
Final Gibbs free energy	-1046.93609005	Eh

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