/YGG YGG-H_tc_061_OptFreq

Title:	/YGG YGG-H_tc_061_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303619
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_061_OptFreq
N	-0.886288	1.996933	-2.914115
H	-0.689865	1.995418	-3.909539
C	-1.736260	3.077926	-2.468800
C	-2.095700	3.914077	-3.697912
H	-2.662095	2.710020	-2.014938
H	-1.228780	3.721697	-1.743251
O	-1.698852	3.639978	-4.791752
C	-0.335221	1.045642	-2.161209
C	-0.653099	1.074238	-0.655525
O	0.392036	0.172690	-2.642491
N	0.014665	-0.028376	-0.003280
H	-1.728923	1.000108	-0.494422
H	-0.311270	2.017123	-0.228659
H	-0.428824	-0.926938	-0.097514
C	1.371093	-0.016050	-0.053182
C	2.072076	-1.360403	-0.283542
O	2.040259	0.995665	-0.089255
H	1.369137	-2.192296	-0.327492
O	-2.882065	4.971175	-3.475731
H	-3.117423	5.066894	-2.547167
N	2.597960	-1.157259	-1.689115
H	2.996882	-2.005734	-2.084813
H	1.814020	-0.789918	-2.275418
H	3.311991	-0.426474	-1.659759
C	3.194803	-1.637247	0.705006
H	3.873786	-0.780966	0.711780
H	3.757419	-2.516823	0.379480
C	2.609120	-1.863149	2.078760
C	2.385409	-0.788718	2.940320
C	2.236254	-3.137802	2.492169
C	1.802809	-0.979524	4.180461
H	2.680526	0.211612	2.641526
C	1.652021	-3.344565	3.733541
H	2.416707	-3.992665	1.847417
C	1.432371	-2.261918	4.581610
H	1.638130	-0.150657	4.857193
H	1.378156	-4.346549	4.046727
O	0.868553	-2.390337	5.807420
H	0.688584	-3.314086	5.998775

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	1.445442
N1	C8	1.332478
N1	H2	1.014620
C3	C4	1.529399
C3	H5	1.094768
C3	H6	1.094714
C4	O19	1.336110
C4	O7	1.195452
C8	C9	1.539139
C8	O10	1.233929
C9	N11	1.444676
C9	H12	1.090342
C9	H13	1.089997
N11	C15	1.357402
N11	H14	1.006467
C15	C16	1.533534
C15	O17	1.213529
C16	C25	1.521311
C16	N21	1.514416
C16	H18	1.090000
O19	H20	0.962698
N21	H23	1.045587
N21	H24	1.022130
N21	H22	1.017657
C25	C28	1.510383
C25	H27	1.093690
C25	H26	1.092832
C28	C29	1.395254
C28	C30	1.390926
C29	C31	1.383394
C29	H32	1.084911
C30	C33	1.387474
C30	H34	1.085845
C31	C35	1.393800
C31	H36	1.082638
C33	C35	1.392692
C33	H37	1.084924
C35	O38	1.355357
O38	H39	0.960374

Total SCF energy

	Value	Units
Total Energy	-1047.12704530	Eh
Nuclear Repulsion	1648.47499444	Eh
Electronic Energy	-2695.60203974	Eh
One Electron Energy	-4681.49698187	Eh
Two Electron Energy	1985.89494213	Eh
Potential Energy	-2089.09725454	Eh
Kinetic Energy	1041.97020925	Eh
Virial Ratio	2.00494912
Dispersion correction	-0.081415088	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.06165	-3.92690	0.13475
y	-7.14670	5.40782	-1.73888
z	3.24370	-3.77732	-0.53361
μ [Debye]			4.63598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1270453	Eh
Final Single Point Energy	-1047.21305759
Nuclear Repulsion	1648.47499444	Eh
Zero point vibrational energy	0.32376367	Eh
Dispersion correction	-0.081415088	Eh


Total enthalpy	-1046.86640114	Eh
Final Gibbs free energy	-1046.93083758	Eh

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