/YGG YGG-H_tt_005_OptFreq

Title:	/YGG YGG-H_tt_005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303593
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_tt_005_OptFreq
N	-1.533256	2.205555	2.433776
H	-2.136653	2.713557	1.809414
C	-1.548098	2.567057	3.849123
C	-2.362904	1.590258	4.706385
H	-0.518778	2.602344	4.212530
H	-1.996177	3.551395	3.950577
O	-3.328740	1.929702	5.322750
C	-0.764310	1.221921	1.951040
C	-0.810139	1.020704	0.431347
O	-0.058281	0.508211	2.657362
N	0.004429	-0.114567	0.055265
H	-0.430821	1.912829	-0.066687
H	-1.835555	0.851990	0.101746
H	-0.397924	-1.029110	0.179598
C	1.340413	-0.006334	0.109696
C	2.139872	-1.313810	0.165645
O	1.952111	1.050749	0.146316
H	1.831844	-2.026930	-0.597999
O	-1.909917	0.327843	4.717403
H	-1.106932	0.254164	4.173786
N	3.549534	-0.894922	-0.118713
H	4.195388	-1.414871	0.487540
H	3.817023	-1.039300	-1.089734
H	3.557226	0.127154	0.076208
C	2.067105	-1.938145	1.574759
H	1.077947	-2.383943	1.690032
H	2.133734	-1.139729	2.316448
C	3.159968	-2.956971	1.777521
C	3.119702	-4.196559	1.130308
C	4.266383	-2.660623	2.569373
C	4.146995	-5.108209	1.268298
H	2.259820	-4.462879	0.522961
C	5.309891	-3.568807	2.717229
H	4.308013	-1.718654	3.108425
C	5.252425	-4.796404	2.065729
H	4.111677	-6.074321	0.780812
H	6.155851	-3.325475	3.350966
O	6.222184	-5.731802	2.160961
H	6.915485	-5.446539	2.761999

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	1.460860
N1	C8	1.338599
N1	H2	1.005973
C3	C4	1.533931
C3	H5	1.092158
C3	H6	1.086273
C4	O19	1.341272
C4	O7	1.194976
C8	C9	1.533641
C8	O10	1.227497
C9	N11	1.446997
C9	H13	1.090220
C9	H12	1.089866
N11	C15	1.341466
N11	H14	1.006844
C15	C16	1.533544
C15	O17	1.221859
C16	C25	1.542949
C16	N21	1.497823
C16	H18	1.089300
O19	H20	0.972488
N21	H24	1.040525
N21	H22	1.027140
N21	H23	1.017486
C25	C28	1.507803
C25	H27	1.091792
C25	H26	1.091081
C28	C29	1.398958
C28	C30	1.392482
C29	C31	1.380390
C29	H32	1.085907
C30	C33	1.391247
C30	H34	1.086101
C31	C35	1.398247
C31	H36	1.082711
C33	C35	1.390953
C33	H37	1.084657
C35	O38	1.350730
O38	H39	0.960879

Total SCF energy

	Value	Units
Total Energy	-1047.13080798	Eh
Nuclear Repulsion	1660.05208997	Eh
Electronic Energy	-2707.18289795	Eh
One Electron Energy	-4704.18729770	Eh
Two Electron Energy	1997.00439975	Eh
Potential Energy	-2089.10205421	Eh
Kinetic Energy	1041.97124623	Eh
Virial Ratio	2.00495173
Dispersion correction	-0.081154674	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.49223	-3.64088	2.85135
y	-1.25138	1.11570	-0.13568
z	-7.70928	3.68631	-4.02297
μ [Debye]			12.53828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13080798	Eh
Final Single Point Energy	-1047.2175168
Nuclear Repulsion	1660.05208997	Eh
Zero point vibrational energy	0.32423714	Eh
Dispersion correction	-0.081154674	Eh


Total enthalpy	-1046.86979085	Eh
Final Gibbs free energy	-1046.93393512	Eh

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