/YGG YGG-H_cc_023_OptFreq

Title:	/YGG YGG-H_cc_023_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304133
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_023_OptFreq
N	-2.863548	-1.084078	1.637000
H	-3.163519	-1.154664	2.597526
C	-3.816140	-0.560003	0.688090
C	-3.557896	0.893072	0.313770
H	-3.835873	-1.139798	-0.238943
H	-4.814940	-0.643409	1.113419
O	-2.496266	1.451205	0.433955
C	-1.518760	-1.184938	1.494699
C	-0.908863	-1.042685	0.094936
O	-0.786760	-1.412508	2.438753
N	0.027135	0.063321	0.079275
H	-1.650617	-0.883296	-0.684962
H	-0.397977	-1.978799	-0.124718
H	-0.392831	0.980327	0.168549
C	1.357880	0.047727	0.025363
C	2.123032	-1.294081	-0.056902
O	2.030554	1.076540	-0.005335
H	1.769061	-1.862314	-0.917353
O	-4.645666	1.457747	-0.205374
H	-4.432794	2.365452	-0.463973
N	3.528869	-0.849311	-0.333884
H	4.138865	-1.117684	0.447029
H	3.905313	-1.180917	-1.216293
H	3.429069	0.202844	-0.323688
C	2.097130	-2.161550	1.220760
H	1.067239	-2.255143	1.560946
H	2.460112	-3.157471	0.956592
C	2.948667	-1.574273	2.318064
C	4.230837	-2.060648	2.562404
C	2.487809	-0.497439	3.082381
C	5.046809	-1.487936	3.532985
H	4.595018	-2.927105	2.016023
C	3.287090	0.079445	4.048749
H	1.479139	-0.129493	2.933854
C	4.574962	-0.411589	4.276504
H	6.036612	-1.890573	3.719756
H	2.931255	0.906533	4.649924
O	5.305271	0.198103	5.239134
H	6.157166	-0.233468	5.342174

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	1.443093
N1	C8	1.356052
N1	H2	1.008749
C3	C4	1.522574
C3	H5	1.093591
C3	H6	1.088790
C4	O19	1.331019
C4	O7	1.205411
C8	C9	1.533475
C8	O10	1.216080
C9	N11	1.448995
C9	H13	1.088835
C9	H12	1.088046
N11	C15	1.331928
N11	H14	1.012542
C15	C16	1.546827
C15	O17	1.229589
C16	C25	1.544537
C16	N21	1.500306
C16	H18	1.090211
O19	H20	0.967531
N21	H24	1.056927
N21	H22	1.026618
N21	H23	1.015046
C25	C28	1.508007
C25	H27	1.092428
C25	H26	1.088651
C28	C30	1.398621
C28	C29	1.392919
C29	C31	1.391344
C29	H32	1.087156
C30	C33	1.380403
C30	H34	1.083909
C31	C35	1.390677
C31	H36	1.084763
C33	C35	1.396997
C33	H37	1.082638
C35	O38	1.353415
O38	H39	0.960519

Total SCF energy

	Value	Units
Total Energy	-1047.13222822	Eh
Nuclear Repulsion	1721.81731514	Eh
Electronic Energy	-2768.94954336	Eh
One Electron Energy	-4828.58695312	Eh
Two Electron Energy	2059.63740976	Eh
Potential Energy	-2089.11147657	Eh
Kinetic Energy	1041.97924835	Eh
Virial Ratio	2.00494538
Dispersion correction	-0.084319994	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.32714	-3.87335	0.45379
y	-7.43687	6.00118	-1.43570
z	-5.51048	2.59708	-2.91340
μ [Debye]			8.33580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13222822	Eh
Final Single Point Energy	-1047.22158691
Nuclear Repulsion	1721.81731514	Eh
Zero point vibrational energy	0.32438984	Eh
Dispersion correction	-0.084319994	Eh


Total enthalpy	-1046.87467562	Eh
Final Gibbs free energy	-1046.9382648	Eh

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