/YGG YGG-H_cc_018_OptFreq

Title:	/YGG YGG-H_cc_018_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304138
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_018_OptFreq
N	-2.388026	-0.993858	-2.034804
H	-2.195729	-0.861678	-3.016578
C	-3.284968	-2.067116	-1.680449
C	-2.545679	-3.388032	-1.493509
H	-3.832711	-1.850518	-0.760797
H	-4.036355	-2.184334	-2.460211
O	-1.349133	-3.486119	-1.387967
C	-1.435408	-0.487473	-1.223878
C	-1.608350	-0.723377	0.284467
O	-0.482517	0.142021	-1.667015
N	-0.612552	-0.023107	1.056687
H	-2.591389	-0.368876	0.594949
H	-1.573188	-1.794466	0.492129
H	-0.881047	0.828694	1.525080
C	0.713170	-0.147595	0.861896
C	1.237612	-1.355313	0.068957
O	1.543424	0.641559	1.275220
H	0.473646	-1.927185	-0.449955
O	-3.396150	-4.410575	-1.436411
H	-2.896149	-5.228305	-1.307546
N	2.084522	-0.697619	-0.985277
H	2.668579	-1.359867	-1.491258
H	1.440682	-0.212408	-1.627065
H	2.666580	0.002519	-0.511590
C	2.058293	-2.273540	0.969910
H	2.857960	-1.698985	1.441757
H	2.510991	-3.062894	0.362706
C	1.142801	-2.866942	2.015428
C	1.043794	-2.292169	3.281938
C	0.329781	-3.953608	1.710153
C	0.160067	-2.788356	4.223881
H	1.669359	-1.443212	3.536841
C	-0.561297	-4.462308	2.645222
H	0.390295	-4.418523	0.731242
C	-0.646694	-3.879514	3.907672
H	0.089086	-2.351968	5.212139
H	-1.176619	-5.322465	2.401488
O	-1.492256	-4.327474	4.869162
H	-1.945187	-5.121121	4.574433

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	1.442898
N1	C8	1.349632
N1	H2	1.009123
C3	C4	1.525226
C3	H5	1.092107
C3	H6	1.089198
C4	O19	1.331223
C4	O7	1.205190
C8	C9	1.536445
C8	O10	1.225004
C9	N11	1.441636
C9	H13	1.091600
C9	H12	1.090154
N11	C15	1.345726
N11	H14	1.008487
C15	C16	1.537002
C15	O17	1.217753
C16	C25	1.525901
C16	N21	1.503738
C16	H18	1.086256
O19	H20	0.967104
N21	H23	1.030462
N21	H24	1.026335
N21	H22	1.017699
C25	C28	1.511079
C25	H27	1.093943
C25	H26	1.091888
C28	C29	1.394351
C28	C30	1.391056
C29	C31	1.383630
C29	H32	1.084912
C30	C33	1.388218
C30	H34	1.085391
C31	C35	1.393369
C31	H36	1.082648
C33	C35	1.393098
C33	H37	1.085310
C35	O38	1.356505
O38	H39	0.960150

Total SCF energy

	Value	Units
Total Energy	-1047.14157487	Eh
Nuclear Repulsion	1826.60742216	Eh
Electronic Energy	-2873.74899703	Eh
One Electron Energy	-5036.88916793	Eh
Two Electron Energy	2163.14017090	Eh
Potential Energy	-2090.05062766	Eh
Kinetic Energy	1042.90905279	Eh
Virial Ratio	2.00405838
Dispersion correction	-0.086398891	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.13634	-2.27373	-0.13739
y	-0.98350	0.69675	-0.28674
z	-2.50057	-0.20877	-2.70934
μ [Debye]			6.93387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14157487	Eh
Final Single Point Energy	-1047.23006084
Nuclear Repulsion	1826.60742216	Eh
Zero point vibrational energy	0.32500064	Eh
Dispersion correction	-0.086398891	Eh


Total enthalpy	-1046.88320921	Eh
Final Gibbs free energy	-1046.95047807	Eh

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