/YGG YGG-H_tt_085_OptFreq

Title:	/YGG YGG-H_tt_085_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303514
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_tt_085_OptFreq
N	-1.650053	0.051857	-2.558607
H	-2.344570	-0.337218	-1.943492
C	-1.457424	-0.582326	-3.859311
C	-0.338325	-1.625175	-3.759215
H	-2.373286	-1.087009	-4.152878
H	-1.209921	0.180808	-4.598324
O	-0.517378	-2.804742	-3.853587
C	-0.740976	0.925393	-2.073923
C	-0.757347	1.140402	-0.562690
O	0.171053	1.371539	-2.756952
N	-0.001816	0.000865	-0.038420
H	-1.756524	1.138840	-0.128647
H	-0.242314	2.065475	-0.320482
H	-0.459211	-0.899696	-0.042769
C	1.336129	-0.007753	-0.020691
C	2.031182	-1.387906	-0.098321
O	2.051945	0.985472	-0.020322
H	1.910311	-1.720889	-1.131614
O	0.881683	-1.123399	-3.476783
H	0.840818	-0.146054	-3.455855
N	3.483492	-1.040926	0.081364
H	3.840430	-1.332012	0.989875
H	4.079404	-1.428531	-0.646064
H	3.465746	0.012924	0.030977
C	1.587775	-2.486415	0.870608
H	1.708982	-2.136532	1.899858
H	2.253537	-3.344772	0.733636
C	0.150891	-2.898592	0.637191
C	-0.270642	-3.346185	-0.618317
C	-0.793975	-2.781324	1.651711
C	-1.599598	-3.643349	-0.862174
H	0.433321	-3.462235	-1.435935
C	-2.129277	-3.087898	1.425751
H	-0.492622	-2.435444	2.634643
C	-2.537158	-3.514942	0.163917
H	-1.917415	-3.983463	-1.839486
H	-2.850877	-2.993996	2.230306
O	-3.824338	-3.810043	-0.133689
H	-4.373501	-3.767708	0.653647

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	1.459837
N1	C8	1.350705
N1	H2	1.006032
C3	C4	1.532950
C3	H6	1.090766
C3	H5	1.086135
C4	O19	1.349061
C4	O7	1.196806
C8	C9	1.526539
C8	O10	1.223671
C9	N11	1.464319
C9	H12	1.089381
C9	H13	1.086132
N11	C15	1.338090
N11	H14	1.010069
C15	C16	1.547239
C15	O17	1.224291
C16	C25	1.530410
C16	N21	1.503957
C16	H18	1.092329
O19	H20	0.978423
N21	H24	1.055203
N21	H22	1.018591
N21	H23	1.017104
C25	C28	1.512947
C25	H27	1.094887
C25	H26	1.093830
C28	C29	1.397973
C28	C30	1.391321
C29	C31	1.383437
C29	H32	1.085141
C30	C33	1.388552
C30	H34	1.084713
C31	C35	1.395840
C31	H36	1.082508
C33	C35	1.393183
C33	H37	1.084819
C35	O38	1.353694
O38	H39	0.960870

Total SCF energy

	Value	Units
Total Energy	-1047.11883366	Eh
Nuclear Repulsion	1838.77008939	Eh
Electronic Energy	-2885.88892305	Eh
One Electron Energy	-5060.87731110	Eh
Two Electron Energy	2174.98838805	Eh
Potential Energy	-2089.09289483	Eh
Kinetic Energy	1041.97406117	Eh
Virial Ratio	2.00493752
Dispersion correction	-0.087502477	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.90488	-1.99059	1.91428
y	-0.93334	1.14278	0.20944
z	6.86782	-4.23081	2.63700
μ [Debye]			8.29972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11883366	Eh
Final Single Point Energy	-1047.21240787
Nuclear Repulsion	1838.77008939	Eh
Zero point vibrational energy	0.32462013	Eh
Dispersion correction	-0.087502477	Eh


Total enthalpy	-1046.86517747	Eh
Final Gibbs free energy	-1046.92800132	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License