/YGG YGG-H_cc_095_OptFreq

Title:	/YGG YGG-H_cc_095_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304064
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_095_OptFreq
N	-1.483396	-2.129281	1.940091
H	-1.368184	-2.874459	2.610118
C	-2.024034	-0.881925	2.413317
C	-0.975782	0.016597	3.057745
H	-2.519571	-0.330483	1.614030
H	-2.797288	-1.080662	3.157536
O	0.167666	-0.291532	3.255689
C	-0.849634	-2.344793	0.763390
C	-0.883967	-1.234982	-0.291244
O	-0.264995	-3.385530	0.519154
N	-0.059280	-0.078917	0.041196
H	-1.901781	-0.875649	-0.437877
H	-0.563832	-1.695026	-1.225847
H	-0.493612	0.831534	0.053756
C	1.285416	-0.032612	0.093554
C	2.084029	-1.341357	0.099559
O	1.914763	1.012009	0.165451
H	1.627408	-2.149109	-0.469250
O	-1.508055	1.201619	3.375822
H	-0.832315	1.733347	3.818568
N	3.391157	-0.972813	-0.541821
H	4.130904	-1.580451	-0.166716
H	3.373230	-1.046505	-1.556662
H	3.547566	0.016293	-0.286090
C	2.396434	-1.803666	1.535131
H	1.466699	-2.110542	2.005481
H	2.765814	-0.946714	2.103289
C	3.412030	-2.918909	1.515770
C	4.742836	-2.679081	1.863525
C	3.054771	-4.200468	1.093481
C	5.698569	-3.682321	1.791547
H	5.035613	-1.699147	2.230750
C	3.998985	-5.211067	1.021203
H	2.022594	-4.411371	0.833159
C	5.326911	-4.954996	1.367984
H	6.727436	-3.501124	2.075546
H	3.704916	-6.205735	0.702410
O	6.294033	-5.900216	1.316819
H	5.926387	-6.745992	1.048030

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	1.439489
N1	C8	1.353782
N1	H2	1.008712
C3	C4	1.523634
C3	H6	1.091458
C3	H5	1.090186
C4	O19	1.337447
C4	O7	1.200666
C8	C9	1.531376
C8	O10	1.218436
C9	N11	1.458462
C9	H13	1.089775
C9	H12	1.089296
N11	C15	1.346511
N11	H14	1.008823
C15	C16	1.533177
C15	O17	1.221671
C16	C25	1.540193
C16	N21	1.501924
C16	H18	1.088352
O19	H20	0.967152
N21	H24	1.033534
N21	H22	1.028180
N21	H23	1.017671
C25	C28	1.508502
C25	H27	1.092525
C25	H26	1.086190
C28	C29	1.396243
C28	C30	1.395835
C29	C31	1.387479
C29	H32	1.086666
C30	C33	1.384946
C30	H34	1.085190
C31	C35	1.391847
C31	H36	1.082615
C33	C35	1.396144
C33	H37	1.085113
C35	O38	1.353286
O38	H39	0.960598

Total SCF energy

	Value	Units
Total Energy	-1047.12995771	Eh
Nuclear Repulsion	1753.22554499	Eh
Electronic Energy	-2800.35550270	Eh
One Electron Energy	-4890.80098529	Eh
Two Electron Energy	2090.44548259	Eh
Potential Energy	-2089.11566033	Eh
Kinetic Energy	1041.98570263	Eh
Virial Ratio	2.00493697
Dispersion correction	-0.085714182	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08802	-0.67198	-0.58395
y	0.17123	0.81717	0.98840
z	-4.22400	2.48690	-1.73711
μ [Debye]			5.29247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12995771	Eh
Final Single Point Energy	-1047.22028536
Nuclear Repulsion	1753.22554499	Eh
Zero point vibrational energy	0.32450965	Eh
Dispersion correction	-0.085714182	Eh


Total enthalpy	-1046.87249345	Eh
Final Gibbs free energy	-1046.93645219	Eh

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