/YGG YGG-H_ct_064_OptFreq

Title:	/YGG YGG-H_ct_064_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303946
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_ct_064_OptFreq
N	-2.853551	0.352888	0.182365
H	-2.459588	0.973315	-0.502805
C	-4.158027	0.701686	0.743419
C	-4.021712	1.151513	2.202717
H	-4.569725	1.532553	0.177656
H	-4.823060	-0.160345	0.664973
O	-4.180018	2.288013	2.539607
C	-2.280337	-0.840062	0.446820
C	-0.905987	-1.104511	-0.168441
O	-2.815382	-1.687024	1.140549
N	0.003466	0.027517	-0.000586
H	-1.038232	-1.336495	-1.230354
H	-0.523725	-1.978754	0.350237
H	-0.387414	0.951742	0.111050
C	1.336559	0.013428	0.053066
C	2.108270	-1.320246	0.069951
O	2.021824	1.029935	0.114616
H	1.639774	-2.111565	-0.511944
O	-3.681790	0.191663	3.075089
H	-3.584115	-0.666979	2.633063
N	3.418688	-0.944083	-0.573781
H	4.201742	-1.467495	-0.185906
H	3.416160	-1.051038	-1.586915
H	3.497267	0.073583	-0.346389
C	2.409941	-1.766946	1.512887
H	2.993821	-0.974010	1.990493
H	3.034875	-2.663916	1.464099
C	1.163281	-2.042183	2.310982
C	0.543142	-1.018129	3.027886
C	0.582635	-3.306710	2.312028
C	-0.646089	-1.235846	3.697714
H	0.996327	-0.032188	3.064180
C	-0.609869	-3.540813	2.979270
H	1.062733	-4.126919	1.786648
C	-1.236616	-2.498602	3.657583
H	-1.140441	-0.443198	4.244917
H	-1.058006	-4.528207	2.964645
O	-2.424146	-2.642033	4.287544
H	-2.748408	-3.541765	4.196720

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	1.462224
N1	C8	1.349682
N1	H2	1.004786
C3	C4	1.533126
C3	H6	1.091568
C3	H5	1.086243
C4	O19	1.340855
C4	O7	1.195905
C8	C9	1.528829
C8	O10	1.218556
C9	N11	1.461769
C9	H12	1.094972
C9	H13	1.086026
N11	C15	1.334247
N11	H14	1.009674
C15	C16	1.540944
C15	O17	1.227462
C16	C25	1.540328
C16	N21	1.507675
C16	H18	1.088244
O19	H20	0.970667
N21	H24	1.045718
N21	H23	1.018767
N21	H22	1.018617
C25	C28	1.505614
C25	H26	1.094427
C25	H27	1.094293
C28	C29	1.395425
C28	C30	1.391467
C29	C31	1.382151
C29	H32	1.085713
C30	C33	1.386392
C30	H34	1.085938
C31	C35	1.394591
C31	H36	1.082638
C33	C35	1.392524
C33	H37	1.084430
C35	O38	1.351906
O38	H39	0.960683

Total SCF energy

	Value	Units
Total Energy	-1047.10569691	Eh
Nuclear Repulsion	1798.64018342	Eh
Electronic Energy	-2845.74588032	Eh
One Electron Energy	-4981.28236469	Eh
Two Electron Energy	2135.53648437	Eh
Potential Energy	-2089.06238738	Eh
Kinetic Energy	1041.95669047	Eh
Virial Ratio	2.00494167
Dispersion correction	-0.086860339	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.16082	-7.16121	4.99962
y	-6.21913	4.10871	-2.11043
z	-8.49510	3.88430	-4.61080
μ [Debye]			18.10030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10569691	Eh
Final Single Point Energy	-1047.19791185
Nuclear Repulsion	1798.64018342	Eh
Zero point vibrational energy	0.3240526	Eh
Dispersion correction	-0.086860339	Eh


Total enthalpy	-1046.85069569	Eh
Final Gibbs free energy	-1046.91433717	Eh

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