/YGG YGG-H_cc_074_OptFreq

Title:	/YGG YGG-H_cc_074_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304085
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_074_OptFreq
N	-2.889108	-1.885542	1.068705
H	-3.211696	-2.275843	1.942001
C	-3.865415	-1.516438	0.051690
C	-3.634155	-2.233311	-1.282262
H	-4.854421	-1.791306	0.422019
H	-3.875730	-0.444928	-0.142728
O	-3.656960	-1.657023	-2.332523
C	-1.564317	-1.642572	1.011225
C	-0.995779	-0.999912	-0.251726
O	-0.812733	-1.974175	1.926895
N	-0.003824	0.011684	0.042527
H	-1.768395	-0.543164	-0.865777
H	-0.584707	-1.798595	-0.872805
H	-0.342234	0.962775	0.046789
C	1.358612	-0.006320	-0.078484
C	2.183933	-1.297479	-0.008634
O	1.989684	1.017540	-0.200646
H	3.040542	-1.018972	0.603183
O	-3.378479	-3.546522	-1.212883
H	-3.401427	-3.862625	-0.303247
N	1.504069	-2.440932	0.695543
H	2.176661	-2.968945	1.247539
H	0.703073	-2.147384	1.326053
H	1.106903	-3.077322	-0.003942
C	2.661557	-1.741713	-1.405003
H	3.412734	-2.526874	-1.286520
H	3.159520	-0.881021	-1.851618
C	1.507012	-2.220135	-2.246774
C	0.723534	-1.318374	-2.967916
C	1.117413	-3.561978	-2.229093
C	-0.442344	-1.727066	-3.596274
H	1.023123	-0.277196	-3.029226
C	-0.049410	-3.985200	-2.849877
H	1.751314	-4.302794	-1.746271
C	-0.850809	-3.061242	-3.518235
H	-1.041950	-1.014823	-4.151953
H	-0.350646	-5.025069	-2.835710
O	-1.982954	-3.517990	-4.090444
H	-2.609489	-2.798317	-4.219074

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	1.457303
N1	C8	1.348113
N1	H2	1.009477
C3	C4	1.531932
C3	H5	1.091251
C3	H6	1.089054
C4	O19	1.339667
C4	O7	1.198197
C8	C9	1.526857
C8	O10	1.230159
C9	N11	1.447027
C9	H13	1.092069
C9	H12	1.087480
N11	C15	1.367918
N11	H14	1.009512
C15	C16	1.533990
C15	O17	1.208911
C16	C25	1.541206
C16	N21	1.505179
C16	H18	1.088883
O19	H20	0.963268
N21	H23	1.060805
N21	H24	1.025677
N21	H22	1.017781
C25	C28	1.506798
C25	H26	1.093061
C25	H27	1.090056
C28	C30	1.397370
C28	C29	1.395370
C29	C31	1.386050
C29	H32	1.085156
C30	C33	1.387792
C30	H34	1.088005
C31	C35	1.397483
C31	H36	1.084249
C33	C35	1.393787
C33	H37	1.082715
C35	O38	1.348256
O38	H39	0.962819

Total SCF energy

	Value	Units
Total Energy	-1047.10875588	Eh
Nuclear Repulsion	1857.75667602	Eh
Electronic Energy	-2904.86543189	Eh
One Electron Energy	-5097.60893843	Eh
Two Electron Energy	2192.74350653	Eh
Potential Energy	-2089.07920344	Eh
Kinetic Energy	1041.97044756	Eh
Virial Ratio	2.00493134
Dispersion correction	-0.090942296	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.46353	-4.54463	-0.08109
y	-1.92439	0.89980	-1.02459
z	3.38011	-0.77561	2.60450
μ [Debye]			7.11694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10875588	Eh
Final Single Point Energy	-1047.20642089
Nuclear Repulsion	1857.75667602	Eh
Zero point vibrational energy	0.32452084	Eh
Dispersion correction	-0.090942296	Eh


Total enthalpy	-1046.85883788	Eh
Final Gibbs free energy	-1046.92101479	Eh

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