/YGG YGG-H_cc_094_OptFreq

Title:	/YGG YGG-H_cc_094_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304065
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_094_OptFreq
N	-3.318825	-1.352546	-0.230069
H	-4.258715	-0.984059	-0.304658
C	-3.199300	-2.790017	-0.215858
C	-4.588826	-3.389820	-0.331478
H	-2.605413	-3.170891	-1.052384
H	-2.754130	-3.166079	0.710481
O	-5.594905	-2.743567	-0.416586
C	-2.314664	-0.461500	-0.151165
C	-0.895826	-1.043664	-0.035165
O	-2.472743	0.743374	-0.163908
N	0.001289	0.088570	0.032059
H	-0.694034	-1.673739	-0.906462
H	-0.841190	-1.667783	0.860873
H	-0.484358	0.984214	0.009653
C	1.329014	0.093723	0.022019
C	2.077664	-1.249623	0.101748
O	2.022124	1.107350	0.002096
H	1.678448	-2.006524	-0.571234
O	-4.531918	-4.725134	-0.324862
H	-5.434090	-5.065816	-0.399371
N	3.465083	-0.899665	-0.338988
H	4.157307	-1.410922	0.217814
H	3.627589	-1.085379	-1.325816
H	3.498308	0.136737	-0.184257
C	2.134047	-1.767441	1.551189
H	1.140129	-2.125936	1.820580
H	2.360077	-0.926781	2.211888
C	3.169776	-2.852645	1.710178
C	4.371461	-2.598110	2.365192
C	2.972154	-4.120970	1.154883
C	5.356365	-3.575144	2.467420
H	4.539706	-1.631596	2.831232
C	3.939589	-5.101108	1.248862
H	2.036911	-4.353486	0.654193
C	5.142415	-4.830645	1.908330
H	6.280495	-3.361283	2.993419
H	3.784498	-6.087967	0.831368
O	6.046733	-5.832195	1.967425
H	6.821728	-5.564949	2.468724

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	1.442502
N1	C8	1.344815
N1	H2	1.012294
C3	C4	1.517865
C3	H6	1.094396
C3	H5	1.094323
C4	O19	1.336542
C4	O7	1.198783
C8	C9	1.538009
C8	O10	1.215267
C9	N11	1.446129
C9	H12	1.094017
C9	H13	1.093341
N11	C15	1.327773
N11	H14	1.019084
C15	C16	1.539939
C15	O17	1.228103
C16	C25	1.540193
C16	N21	1.497214
C16	H18	1.088658
O19	H20	0.967228
N21	H24	1.048415
N21	H22	1.024981
N21	H23	1.017216
C25	C28	1.508536
C25	H27	1.092850
C25	H26	1.090396
C28	C30	1.398590
C28	C29	1.392077
C29	C31	1.391072
C29	H32	1.086116
C30	C33	1.380374
C30	H34	1.086017
C31	C35	1.390913
C31	H36	1.084633
C33	C35	1.398155
C33	H37	1.082703
C35	O38	1.350698
O38	H39	0.960905

Total SCF energy

	Value	Units
Total Energy	-1047.12965199	Eh
Nuclear Repulsion	1604.67347404	Eh
Electronic Energy	-2651.80312603	Eh
One Electron Energy	-4593.13129763	Eh
Two Electron Energy	1941.32817159	Eh
Potential Energy	-2089.08052850	Eh
Kinetic Energy	1041.95087652	Eh
Virial Ratio	2.00497027
Dispersion correction	-0.079752428	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.67336	-7.50630	3.16706
y	-2.76544	1.51836	-1.24708
z	0.91669	-1.43640	-0.51971
μ [Debye]			8.75191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12965199	Eh
Final Single Point Energy	-1047.21455573
Nuclear Repulsion	1604.67347404	Eh
Zero point vibrational energy	0.32292247	Eh
Dispersion correction	-0.079752428	Eh


Total enthalpy	-1046.86832205	Eh
Final Gibbs free energy	-1046.93335036	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License