/YGG YGG-H_tc_008_OptFreq

Title:	/YGG YGG-H_tc_008_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303897
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_008_OptFreq
N	0.616473	2.521157	-2.163747
H	0.837026	2.234015	-3.105099
C	-0.202259	3.697470	-1.999165
C	-1.697068	3.362035	-1.911074
H	0.078513	4.246387	-1.096023
H	-0.013740	4.366141	-2.840448
O	-2.098864	2.252350	-1.716772
C	0.817484	1.567358	-1.236839
C	0.404008	1.881244	0.210785
O	1.347495	0.498018	-1.531181
N	0.633820	0.711689	1.028522
H	-0.648832	2.149640	0.251993
H	1.001671	2.712960	0.584684
H	-0.046587	-0.022248	0.916577
C	1.924938	0.319370	1.178421
C	2.188970	-1.189941	1.175794
O	2.875780	1.072519	1.169304
H	1.273470	-1.776999	1.098028
O	-2.533922	4.401999	-2.016755
H	-2.073360	5.227479	-2.200206
N	2.906402	-1.353399	-0.141346
H	3.125676	-2.334516	-0.317786
H	2.334661	-0.917705	-0.889269
H	3.779622	-0.823849	-0.091249
C	3.075305	-1.690626	2.311795
H	2.487139	-1.651884	3.230914
H	3.908529	-0.995004	2.432418
C	3.571726	-3.089586	2.033530
C	2.729668	-4.190821	2.174986
C	4.869736	-3.306508	1.568158
C	3.163002	-5.470087	1.861018
H	1.721325	-4.056947	2.554799
C	5.317226	-4.577944	1.247280
H	5.556983	-2.469863	1.480131
C	4.461472	-5.667826	1.393097
H	2.497049	-6.316696	1.990411
H	6.328805	-4.747304	0.900585
O	4.949863	-6.887759	1.069917
H	4.296924	-7.570943	1.242114

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	1.442609
N1	C8	1.345101
N1	H2	1.008582
C3	C4	1.534513
C3	H5	1.093530
C3	H6	1.091063
C4	O19	1.339036
C4	O7	1.196074
C8	C9	1.537889
C8	O10	1.229242
C9	N11	1.445464
C9	H13	1.090300
C9	H12	1.087293
N11	C15	1.357707
N11	H14	1.007050
C15	C16	1.532233
C15	O17	1.213020
C16	C25	1.525377
C16	N21	1.508736
C16	H18	1.090332
O19	H20	0.962906
N21	H23	1.037355
N21	H24	1.022471
N21	H22	1.020687
C25	C28	1.510283
C25	H27	1.092109
C25	H26	1.091888
C28	C30	1.395871
C28	C29	1.393481
C29	C31	1.386678
C29	H32	1.085788
C30	C33	1.385554
C30	H34	1.086293
C31	C35	1.394301
C31	H36	1.084888
C33	C35	1.393349
C33	H37	1.082669
C35	O38	1.353221
O38	H39	0.960584

Total SCF energy

	Value	Units
Total Energy	-1047.13197352	Eh
Nuclear Repulsion	1642.76154392	Eh
Electronic Energy	-2689.89351744	Eh
One Electron Energy	-4669.97565562	Eh
Two Electron Energy	1980.08213818	Eh
Potential Energy	-2089.99769802	Eh
Kinetic Energy	1042.86572450	Eh
Virial Ratio	2.00409089
Dispersion correction	-0.082424898	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.60269	-3.58211	0.02058
y	-1.29437	2.06077	0.76640
z	2.26687	-3.05228	-0.78540
μ [Debye]			2.78979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13197352	Eh
Final Single Point Energy	-1047.21847675
Nuclear Repulsion	1642.76154392	Eh
Zero point vibrational energy	0.32429962	Eh
Dispersion correction	-0.082424898	Eh


Total enthalpy	-1046.86919949	Eh
Final Gibbs free energy	-1046.93617799	Eh

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