/YGG YGG-H_ct_081_OptFreq

Title:	/YGG YGG-H_ct_081_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303929
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_ct_081_OptFreq
N	-3.291862	-1.278454	-0.738150
H	-3.140656	-2.276719	-0.725541
C	-4.625543	-0.850496	-1.098120
C	-5.446930	-2.086944	-1.387762
H	-5.096364	-0.282911	-0.292215
H	-4.614628	-0.206689	-1.980367
O	-5.015083	-3.208964	-1.315415
C	-2.324169	-0.401802	-0.441812
C	-0.975548	-1.024558	-0.044495
O	-2.462873	0.807875	-0.454171
N	-0.046394	0.074808	0.113570
H	-0.653176	-1.724929	-0.818447
H	-1.120023	-1.578637	0.886458
H	-0.501826	0.984397	0.057335
C	1.281913	0.058710	0.064129
C	2.017360	-1.299880	0.057464
O	1.976759	1.071755	0.027379
H	1.701206	-1.884597	-0.806736
O	-6.696846	-1.776725	-1.729158
H	-7.177804	-2.597621	-1.902058
N	3.448563	-0.900830	-0.134585
H	3.875401	-1.271139	-0.978294
H	3.371263	0.154504	-0.169971
H	4.002358	-1.153502	0.690996
C	1.863865	-2.115583	1.358239
H	2.196186	-3.137480	1.165133
H	0.804872	-2.171593	1.604666
C	2.657079	-1.522407	2.496109
C	3.883425	-2.080748	2.864986
C	2.225934	-0.374890	3.160603
C	4.665209	-1.511552	3.857848
H	4.223744	-2.997093	2.389999
C	2.994202	0.202350	4.157398
H	1.273088	0.076938	2.906115
C	4.221910	-0.361665	4.507253
H	5.609442	-1.951515	4.152414
H	2.640272	1.091556	4.667936
O	5.020490	0.154324	5.466949
H	4.616493	0.928734	5.867241

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	1.446178
N1	C8	1.338942
N1	H2	1.009730
C3	C4	1.512406
C3	H5	1.092386
C3	H6	1.092230
C4	O19	1.332320
C4	O7	1.204431
C8	C9	1.537682
C8	O10	1.217666
C9	N11	1.448074
C9	H13	1.092955
C9	H12	1.092449
N11	C15	1.329324
N11	H14	1.018790
C15	C16	1.544893
C15	O17	1.228992
C16	C25	1.543032
C16	N21	1.498154
C16	H18	1.090270
O19	H20	0.966998
N21	H23	1.058753
N21	H24	1.025727
N21	H22	1.015463
C25	C28	1.508574
C25	H26	1.091788
C25	H27	1.088728
C28	C29	1.397047
C28	C30	1.394358
C29	C31	1.385982
C29	H32	1.086792
C30	C33	1.384573
C30	H34	1.084817
C31	C35	1.393011
C31	H36	1.082549
C33	C35	1.395628
C33	H37	1.084713
C35	O38	1.350922
O38	H39	0.960811

Total SCF energy

	Value	Units
Total Energy	-1047.13556318	Eh
Nuclear Repulsion	1623.30924518	Eh
Electronic Energy	-2670.44480836	Eh
One Electron Energy	-4631.05808087	Eh
Two Electron Energy	1960.61327251	Eh
Potential Energy	-2089.09838165	Eh
Kinetic Energy	1041.96281847	Eh
Virial Ratio	2.00496442
Dispersion correction	-0.080639345	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.39897	-6.29539	2.10358
y	-4.06625	2.71195	-1.35430
z	0.06540	-1.03081	-0.96540
μ [Debye]			6.81617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13556318	Eh
Final Single Point Energy	-1047.22141834
Nuclear Repulsion	1623.30924518	Eh
Zero point vibrational energy	0.32294612	Eh
Dispersion correction	-0.080639345	Eh


Total enthalpy	-1046.87541038	Eh
Final Gibbs free energy	-1046.94008003	Eh

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