/YGG YGG-H_cc_116_OptFreq

Title:	/YGG YGG-H_cc_116_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304044
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_116_OptFreq
N	-1.439247	-2.170417	1.872603
H	-1.316437	-2.944927	2.506756
C	-2.097779	-0.991943	2.368659
C	-1.165641	-0.023642	3.085469
H	-2.608164	-0.451133	1.570925
H	-2.880433	-1.281302	3.072219
O	0.012011	-0.189203	3.259024
C	-0.805633	-2.326125	0.684338
C	-0.860137	-1.175463	-0.323811
O	-0.198367	-3.341437	0.400462
N	-0.030978	-0.031133	0.041480
H	-1.879090	-0.810175	-0.443752
H	-0.552476	-1.598291	-1.280123
H	-0.462151	0.880528	0.052759
C	1.314380	0.018612	0.049127
C	2.110356	-1.293557	0.041333
O	1.938139	1.070549	0.084568
H	1.671472	-2.033432	-0.624985
O	-1.845091	1.050853	3.498859
H	-1.240932	1.633293	3.979064
N	3.453062	-0.882362	-0.490522
H	4.203929	-1.270523	0.093094
H	3.592429	-1.124342	-1.467915
H	3.458134	0.152576	-0.374560
C	2.264742	-1.899003	1.469796
H	2.297063	-2.982577	1.363737
H	1.370930	-1.654349	2.039818
C	3.491557	-1.399785	2.188990
C	4.675964	-2.141951	2.156153
C	3.498079	-0.171416	2.848877
C	5.839191	-1.672995	2.747443
H	4.683260	-3.121595	1.685476
C	4.652766	0.306702	3.447582
H	2.586402	0.411058	2.908114
C	5.830240	-0.439656	3.394486
H	6.752205	-2.254662	2.734388
H	4.639840	1.260259	3.965165
O	6.989280	-0.025064	3.956424
H	6.866654	0.816761	4.402563

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	1.438241
N1	C8	1.355613
N1	H2	1.008513
C3	C4	1.523255
C3	H6	1.091454
C3	H5	1.090572
C4	O19	1.336818
C4	O7	1.201830
C8	C9	1.530803
C8	O10	1.216641
C9	N11	1.459600
C9	H13	1.089941
C9	H12	1.089076
N11	C15	1.346299
N11	H14	1.008545
C15	C16	1.534740
C15	O17	1.223480
C16	C25	1.559136
C16	N21	1.501603
C16	H18	1.088124
O19	H20	0.966872
N21	H24	1.041427
N21	H22	1.027170
N21	H23	1.016501
C25	C28	1.507161
C25	H26	1.089232
C25	H27	1.087971
C28	C29	1.398109
C28	C30	1.394412
C29	C31	1.386593
C29	H32	1.086873
C30	C33	1.385766
C30	H34	1.083485
C31	C35	1.392792
C31	H36	1.082636
C33	C35	1.395104
C33	H37	1.085048
C35	O38	1.353157
O38	H39	0.960597

Total SCF energy

	Value	Units
Total Energy	-1047.12542187	Eh
Nuclear Repulsion	1777.19470631	Eh
Electronic Energy	-2824.32012817	Eh
One Electron Energy	-4938.67944262	Eh
Two Electron Energy	2114.35931445	Eh
Potential Energy	-2089.10784158	Eh
Kinetic Energy	1041.98241971	Eh
Virial Ratio	2.00493579
Dispersion correction	-0.086448853	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13100	-0.46295	-0.59396
y	-1.57184	2.27398	0.70214
z	-4.80990	3.09829	-1.71161
μ [Debye]			4.93881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12542187	Eh
Final Single Point Energy	-1047.21692073
Nuclear Repulsion	1777.19470631	Eh
Zero point vibrational energy	0.32444433	Eh
Dispersion correction	-0.086448853	Eh


Total enthalpy	-1046.86936817	Eh
Final Gibbs free energy	-1046.93303161	Eh

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