/YGG YGG-H_cc_002_OptFreq

Title:	/YGG YGG-H_cc_002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304154
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_002_OptFreq
N	-0.683566	-3.366865	-1.241851
H	-0.541050	-4.311634	-0.920854
C	-0.735404	-3.146280	-2.663029
C	0.540698	-2.532766	-3.247846
H	-0.909438	-4.109128	-3.148072
H	-1.576571	-2.507684	-2.949723
O	1.451989	-2.122103	-2.575710
C	-0.609731	-2.438714	-0.241667
C	-0.859141	-0.985328	-0.628410
O	-0.389158	-2.763448	0.905134
N	0.000105	-0.027061	0.049330
H	-1.884741	-0.774195	-0.317571
H	-0.807526	-0.835817	-1.707116
H	-0.387340	0.903377	0.119525
C	1.354081	0.000271	0.069222
C	2.151071	-1.300285	0.162815
O	1.991562	1.038977	0.124576
H	1.669170	-2.169566	-0.256648
O	0.587184	-2.437739	-4.573877
H	-0.192523	-2.809896	-5.001684
N	3.375484	-1.060952	-0.666391
H	4.133102	-1.671320	-0.343305
H	3.167741	-1.251190	-1.649863
H	3.630248	-0.072522	-0.545920
C	2.555563	-1.560300	1.620575
H	1.635063	-1.763509	2.168202
H	3.002406	-0.653472	2.034332
C	3.512365	-2.722572	1.700137
C	3.044460	-4.032781	1.607458
C	4.888664	-2.515830	1.807024
C	3.922085	-5.104823	1.619080
H	1.975761	-4.213774	1.545938
C	5.779487	-3.579399	1.813010
H	5.274601	-1.506634	1.924256
C	5.295878	-4.880985	1.718017
H	3.542361	-6.119896	1.563806
H	6.845828	-3.420030	1.911354
O	6.204701	-5.885288	1.733148
H	5.764658	-6.738702	1.713581

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	1.439129
N1	C8	1.366486
N1	H2	1.007938
C3	C4	1.531942
C3	H6	1.094331
C3	H5	1.092076
C4	O19	1.330244
C4	O7	1.204517
C8	C9	1.524502
C8	O10	1.212129
C9	N11	1.454617
C9	H12	1.092270
C9	H13	1.090240
N11	C15	1.354398
N11	H14	1.010325
C15	C16	1.528201
C15	O17	1.219982
C16	C25	1.535020
C16	N21	1.498015
C16	H18	1.078808
O19	H20	0.964086
N21	H24	1.027819
N21	H22	1.025143
N21	H23	1.023018
C25	C28	1.507540
C25	H27	1.092337
C25	H26	1.090188
C28	C30	1.395839
C28	C29	1.394336
C29	C31	1.385509
C29	H32	1.085661
C30	C33	1.387365
C30	H34	1.086815
C31	C35	1.395421
C31	H36	1.085181
C33	C35	1.391771
C33	H37	1.082660
C35	O38	1.354553
O38	H39	0.960383

Total SCF energy

	Value	Units
Total Energy	-1047.12557492	Eh
Nuclear Repulsion	1762.91623226	Eh
Electronic Energy	-2810.04180718	Eh
One Electron Energy	-4909.68219483	Eh
Two Electron Energy	2099.64038765	Eh
Potential Energy	-2089.11402840	Eh
Kinetic Energy	1041.98845348	Eh
Virial Ratio	2.00493011
Dispersion correction	-0.085277500	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01560	0.34685	-1.66875
y	-0.28454	-0.15738	-0.44193
z	-1.63257	-1.16394	-2.79652
μ [Debye]			8.35341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12557492	Eh
Final Single Point Energy	-1047.21578412
Nuclear Repulsion	1762.91623226	Eh
Zero point vibrational energy	0.32485053	Eh
Dispersion correction	-0.085277500	Eh


Total enthalpy	-1046.86776625	Eh
Final Gibbs free energy	-1046.93163743	Eh

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