/YGG YGG-H_cc_126_OptFreq

Title:	/YGG YGG-H_cc_126_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304034
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_126_OptFreq
N	-1.465561	-2.127276	-2.580331
H	-1.240115	-2.467587	-3.508241
C	-2.804074	-2.431734	-2.120012
C	-3.474786	-3.294329	-3.174995
H	-2.805364	-2.984783	-1.177637
H	-3.412913	-1.533376	-1.985842
O	-2.947406	-3.619483	-4.203041
C	-0.515204	-1.458065	-1.923013
C	-0.843383	-1.005241	-0.492363
O	0.593312	-1.245287	-2.413617
N	0.016083	0.063148	-0.041108
H	-0.774315	-1.873108	0.171624
H	-1.871724	-0.654246	-0.425272
H	-0.353200	1.001607	-0.070185
C	1.362045	0.021578	0.003466
C	2.078077	-1.336087	-0.007729
O	2.067886	1.012355	0.059154
H	1.429465	-2.174733	-0.238647
O	-4.710032	-3.627350	-2.802867
H	-5.106862	-4.166648	-3.501196
N	3.024289	-1.192660	-1.165430
H	3.718917	-1.935461	-1.203646
H	2.435840	-1.191745	-2.014270
H	3.485864	-0.281388	-1.073833
C	2.810829	-1.570865	1.309794
H	3.488260	-0.736274	1.499710
H	3.404853	-2.486719	1.233683
C	1.789032	-1.689675	2.415675
C	1.070510	-2.872919	2.590695
C	1.493622	-0.604730	3.232987
C	0.081071	-2.974805	3.552573
H	1.301253	-3.741444	1.979933
C	0.506672	-0.692402	4.204929
H	2.039020	0.325206	3.112902
C	-0.204028	-1.878442	4.366122
H	-0.465328	-3.897164	3.704823
H	0.294572	0.160080	4.841673
O	-1.179591	-2.033162	5.294647
H	-1.257113	-1.242205	5.834039

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	1.447828
N1	C8	1.335323
N1	H2	1.013733
C3	C4	1.518853
C3	H6	1.093496
C3	H5	1.092674
C4	O19	1.332372
C4	O7	1.200306
C8	C9	1.536070
C8	O10	1.230762
C9	N11	1.443526
C9	H12	1.094917
C9	H13	1.088662
N11	C15	1.347341
N11	H14	1.008921
C15	C16	1.534953
C15	O17	1.217765
C16	C25	1.525750
C16	N21	1.502052
C16	H18	1.085057
O19	H20	0.967460
N21	H23	1.032861
N21	H24	1.025601
N21	H22	1.017704
C25	C28	1.510350
C25	H27	1.094279
C25	H26	1.091569
C28	C29	1.395339
C28	C30	1.390098
C29	C31	1.383683
C29	H32	1.086558
C30	C33	1.387958
C30	H34	1.084740
C31	C35	1.394688
C31	H36	1.082810
C33	C35	1.392038
C33	H37	1.084968
C35	O38	1.355662
O38	H39	0.960503

Total SCF energy

	Value	Units
Total Energy	-1047.13841395	Eh
Nuclear Repulsion	1700.72974837	Eh
Electronic Energy	-2747.86816232	Eh
One Electron Energy	-4785.75169929	Eh
Two Electron Energy	2037.88353698	Eh
Potential Energy	-2089.12897155	Eh
Kinetic Energy	1041.99055761	Eh
Virial Ratio	2.00494041
Dispersion correction	-0.082859344	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.80473	-4.97904	0.82568
y	-0.13659	-0.02613	-0.16272
z	3.40034	-4.31790	-0.91756
μ [Debye]			3.16466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13841395	Eh
Final Single Point Energy	-1047.22617432
Nuclear Repulsion	1700.72974837	Eh
Zero point vibrational energy	0.32446571	Eh
Dispersion correction	-0.082859344	Eh


Total enthalpy	-1046.87863454	Eh
Final Gibbs free energy	-1046.94291125	Eh

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