/YGG YGG-H_tc_034_OptFreq

Title:	/YGG YGG-H_tc_034_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303871
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_034_OptFreq
N	-3.229842	1.645431	0.104771
H	-4.172443	1.300127	0.009079
C	-2.983588	3.073340	0.003451
C	-2.323811	3.689903	1.240686
H	-2.363230	3.331323	-0.855051
H	-3.942844	3.573843	-0.134876
O	-1.636032	4.662435	1.169254
C	-2.272212	0.683585	0.049245
C	-0.821158	1.158134	0.020157
O	-2.532542	-0.504774	0.036426
N	-0.000273	-0.033519	0.010711
H	-0.590777	1.776829	0.890526
H	-0.634688	1.766522	-0.868485
H	-0.526006	-0.900356	0.010101
C	1.325517	0.011220	0.017412
C	2.061346	-1.335050	0.110156
O	1.999408	1.036644	0.002972
H	1.699988	-2.057071	-0.620724
O	-2.567762	3.072370	2.410932
H	-3.142998	2.310936	2.271489
N	3.480687	-0.990463	-0.221655
H	3.524267	0.041849	-0.072284
H	4.122417	-1.508552	0.388608
H	3.718057	-1.186064	-1.191421
C	1.995443	-1.913921	1.535894
H	0.980446	-2.281350	1.696303
H	2.161065	-1.104898	2.252062
C	3.017995	-3.004844	1.733087
C	4.174819	-2.768620	2.470895
C	2.859261	-4.256115	1.128375
C	5.154816	-3.746878	2.605712
H	4.308823	-1.817427	2.978152
C	3.822524	-5.236799	1.254268
H	1.957469	-4.474732	0.564446
C	4.980727	-4.984722	1.995824
H	6.042447	-3.548539	3.196674
H	3.696468	-6.211088	0.799148
O	5.883540	-5.986026	2.081225
H	6.622270	-5.734097	2.641619

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	1.452526
N1	C8	1.358413
N1	H2	1.008409
C3	C4	1.531733
C3	H6	1.090784
C3	H5	1.090149
C4	O19	1.345487
C4	O7	1.193298
C8	C9	1.526958
C8	O10	1.216607
C9	N11	1.447058
C9	H13	1.092974
C9	H12	1.092429
N11	C15	1.326562
N11	H14	1.013806
C15	C16	1.537039
C15	O17	1.227123
C16	C25	1.540183
C16	N21	1.497788
C16	H18	1.089073
O19	H20	0.964429
N21	H22	1.043973
N21	H23	1.025990
N21	H24	1.017374
C25	C28	1.508181
C25	H27	1.093090
C25	H26	1.091308
C28	C30	1.398768
C28	C29	1.392266
C29	C31	1.391243
C29	H32	1.086294
C30	C33	1.380386
C30	H34	1.085835
C31	C35	1.390873
C31	H36	1.084649
C33	C35	1.398171
C33	H37	1.082711
C35	O38	1.350916
O38	H39	0.960849

Total SCF energy

	Value	Units
Total Energy	-1047.12761313	Eh
Nuclear Repulsion	1616.43770355	Eh
Electronic Energy	-2663.56531668	Eh
One Electron Energy	-4616.68587496	Eh
Two Electron Energy	1953.12055829	Eh
Potential Energy	-2089.08103349	Eh
Kinetic Energy	1041.95342036	Eh
Virial Ratio	2.00496586
Dispersion correction	-0.080411716	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.97474	-3.38722	1.58752
y	-4.45349	2.86732	-1.58616
z	-2.51909	1.01453	-1.50456
μ [Debye]			6.86748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12761313	Eh
Final Single Point Energy	-1047.21340513
Nuclear Repulsion	1616.43770355	Eh
Zero point vibrational energy	0.32322106	Eh
Dispersion correction	-0.080411716	Eh


Total enthalpy	-1046.8665402	Eh
Final Gibbs free energy	-1046.93125117	Eh

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