/YGG YGG-H_cc_108_OptFreq

Title:	/YGG YGG-H_cc_108_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304051
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_108_OptFreq
N	-1.765642	-1.990869	-1.890584
H	-1.707273	-2.751239	-2.552580
C	-2.329533	-0.723153	-2.344451
C	-3.327926	-0.112926	-1.360505
H	-1.554618	0.022103	-2.515848
H	-2.841998	-0.909562	-3.289516
O	-3.233606	1.019204	-0.987223
C	-1.032205	-2.170372	-0.778130
C	-0.949447	-1.053053	0.257440
O	-0.406164	-3.216865	-0.586720
N	-0.104220	0.048098	-0.164086
H	-0.617757	-1.509858	1.191513
H	-1.936117	-0.647799	0.468676
H	-0.531293	0.964107	-0.127227
C	1.268782	0.126439	-0.119379
C	2.166498	-1.118011	-0.280777
O	1.830578	1.192292	-0.085555
H	3.142477	-0.774549	0.057713
O	-4.294952	-0.923776	-0.905764
H	-4.248413	-1.798834	-1.306045
N	1.814351	-2.312786	0.577242
H	2.564135	-3.000018	0.500791
H	1.729704	-2.066114	1.561922
H	0.923441	-2.784545	0.240740
C	2.259872	-1.576723	-1.745490
H	1.290278	-1.947652	-2.079333
H	2.954961	-2.422336	-1.786949
C	2.735940	-0.472038	-2.652879
C	4.087346	-0.133477	-2.711803
C	1.836390	0.254426	-3.420952
C	4.529590	0.903273	-3.510103
H	4.812953	-0.693055	-2.129099
C	2.262127	1.298844	-4.229317
H	0.780585	0.003021	-3.397156
C	3.613495	1.628380	-4.272225
H	5.578248	1.166806	-3.561433
H	1.547024	1.855107	-4.825916
O	4.103514	2.633092	-5.036544
H	3.394179	3.069430	-5.514708

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	1.459819
N1	C8	1.344509
N1	H2	1.009856
C3	C4	1.528828
C3	H6	1.091108
C3	H5	1.088704
C4	O19	1.341420
C4	O7	1.195807
C8	C9	1.525666
C8	O10	1.234388
C9	N11	1.450733
C9	H12	1.091413
C9	H13	1.087368
N11	C15	1.375962
N11	H14	1.011347
C15	C16	1.542919
C15	O17	1.205322
C16	C25	1.537699
C16	N21	1.512512
C16	H18	1.088612
O19	H20	0.963388
N21	H24	1.062784
N21	H22	1.019955
N21	H23	1.018630
C25	C28	1.506760
C25	H27	1.095413
C25	H26	1.090482
C28	C29	1.394415
C28	C30	1.388120
C29	C31	1.381200
C29	H32	1.085899
C30	C33	1.387629
C30	H34	1.085585
C31	C35	1.394934
C31	H36	1.082482
C33	C35	1.391629
C33	H37	1.084772
C35	O38	1.354160
O38	H39	0.960306

Total SCF energy

	Value	Units
Total Energy	-1047.09558403	Eh
Nuclear Repulsion	1785.23437553	Eh
Electronic Energy	-2832.32995957	Eh
One Electron Energy	-4953.45766853	Eh
Two Electron Energy	2121.12770897	Eh
Potential Energy	-2089.04501465	Eh
Kinetic Energy	1041.94943061	Eh
Virial Ratio	2.00493897
Dispersion correction	-0.086067523	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.51915	-3.87249	-0.35334
y	-7.60014	4.17914	-3.42100
z	1.14261	0.10077	1.24339
μ [Debye]			9.29552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.09558403	Eh
Final Single Point Energy	-1047.18792725
Nuclear Repulsion	1785.23437553	Eh
Zero point vibrational energy	0.32394253	Eh
Dispersion correction	-0.086067523	Eh


Total enthalpy	-1046.84070861	Eh
Final Gibbs free energy	-1046.90435249	Eh

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