/YGG YGG-H_tc_005_OptFreq

Title:	/YGG YGG-H_tc_005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303900
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_005_OptFreq
N	-0.280762	1.475220	2.930746
H	-0.589359	1.211206	3.854494
C	0.935056	2.231241	2.834190
C	2.198648	1.409836	3.045065
H	1.042404	2.687953	1.849893
H	0.937385	3.046954	3.558726
O	2.301952	0.209848	2.899128
C	-1.096159	0.996299	1.947949
C	-0.729350	1.226504	0.479139
O	-2.064952	0.315152	2.213597
N	-0.001443	0.033522	0.063255
H	-0.115970	2.099383	0.277834
H	-1.660445	1.300971	-0.077678
H	-0.503954	-0.843110	0.109855
C	1.329461	0.006784	0.038850
C	2.007543	-1.379216	0.065166
O	2.052719	0.998906	0.023971
H	2.148279	-1.724447	-0.960619
O	3.211960	2.195231	3.393937
H	4.006123	1.662027	3.529539
N	3.370002	-1.057896	0.613094
H	4.049672	-1.794951	0.445987
H	3.649172	-0.164607	0.184329
H	3.276755	-0.861902	1.621238
C	1.353770	-2.462443	0.928105
H	1.164045	-2.051070	1.922124
H	2.076358	-3.277303	1.046211
C	0.073165	-3.006393	0.336177
C	-1.141178	-2.856270	1.008265
C	0.074797	-3.667988	-0.889974
C	-2.322898	-3.334885	0.467966
H	-1.173998	-2.344776	1.964596
C	-1.098770	-4.156654	-1.440474
H	1.004911	-3.823499	-1.428611
C	-2.305845	-3.988789	-0.761740
H	-3.264127	-3.209928	0.987583
H	-1.078318	-4.673526	-2.394006
O	-3.487067	-4.437534	-1.244227
H	-3.361904	-4.886513	-2.084084

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	1.434958
N1	C8	1.363865
N1	H2	1.009082
C3	C4	1.521788
C3	H6	1.091030
C3	H5	1.090390
C4	O19	1.328668
C4	O7	1.213236
C8	C9	1.531322
C8	O10	1.213709
C9	N11	1.458086
C9	H13	1.087441
C9	H12	1.085669
N11	C15	1.331396
N11	H14	1.011520
C15	C16	1.543206
C15	O17	1.227856
C16	C25	1.531491
C16	N21	1.503252
C16	H18	1.091433
O19	H20	0.966121
N21	H24	1.031243
N21	H23	1.029437
N21	H22	1.016428
C25	C28	1.512022
C25	H27	1.095481
C25	H26	1.092381
C28	C29	1.396019
C28	C30	1.393254
C29	C31	1.384723
C29	H32	1.085022
C30	C33	1.385317
C30	H34	1.086014
C31	C35	1.392860
C31	H36	1.082372
C33	C35	1.394951
C33	H37	1.084803
C35	O38	1.352572
O38	H39	0.960525

Total SCF energy

	Value	Units
Total Energy	-1047.13116265	Eh
Nuclear Repulsion	1793.39368853	Eh
Electronic Energy	-2840.52485119	Eh
One Electron Energy	-4970.82700394	Eh
Two Electron Energy	2130.30215276	Eh
Potential Energy	-2089.12884995	Eh
Kinetic Energy	1041.99768730	Eh
Virial Ratio	2.00492657
Dispersion correction	-0.086166653	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.43756	-2.44068	3.99688
y	-2.18474	2.10354	-0.08119
z	-2.30839	1.84748	-0.46090
μ [Debye]			10.22867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13116265	Eh
Final Single Point Energy	-1047.22312755
Nuclear Repulsion	1793.39368853	Eh
Zero point vibrational energy	0.32480778	Eh
Dispersion correction	-0.086166653	Eh


Total enthalpy	-1046.875068	Eh
Final Gibbs free energy	-1046.93825486	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License