/YGG YGG-H_cc_089_OptFreq

Title:	/YGG YGG-H_cc_089_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304070
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_089_OptFreq
N	-2.927712	-2.140303	-0.698739
H	-3.883097	-1.976820	-0.979629
C	-2.652132	-3.320318	0.107174
C	-1.337033	-3.984719	-0.301764
H	-2.597782	-3.110614	1.176746
H	-3.460471	-4.037139	-0.049780
O	-0.426743	-4.178327	0.471517
C	-2.155328	-0.996862	-0.658970
C	-0.775468	-1.211731	-0.055149
O	-2.517980	0.065525	-1.093919
N	0.027219	-0.028607	-0.064264
H	-0.295892	-1.972523	-0.665002
H	-0.913811	-1.611664	0.956699
H	-0.438142	0.864182	-0.159711
C	1.384242	-0.013166	-0.039534
C	2.179351	-1.347145	-0.085924
O	2.036059	1.002667	-0.010577
H	3.187624	-1.022752	0.165398
O	-1.195563	-4.285535	-1.588197
H	-1.971973	-4.020696	-2.098682
N	1.802119	-2.349659	1.000206
H	2.573988	-3.005123	1.128582
H	1.642037	-1.890526	1.897037
H	0.974570	-2.926596	0.771938
C	2.195406	-2.064652	-1.444744
H	1.284306	-2.651452	-1.585086
H	3.023075	-2.780334	-1.438394
C	2.353085	-1.083814	-2.579398
C	3.604819	-0.585628	-2.922507
C	1.236484	-0.615219	-3.268780
C	3.744572	0.359803	-3.925826
H	4.491622	-0.937851	-2.405174
C	1.357990	0.328126	-4.272566
H	0.248430	-0.994613	-3.026264
C	2.618128	0.822972	-4.602317
H	4.728027	0.737598	-4.184063
H	0.492841	0.691975	-4.811837
O	2.682202	1.745087	-5.591846
H	3.590825	2.021513	-5.734802

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	1.455292
N1	C8	1.380440
N1	H2	1.009151
C3	C4	1.529099
C3	H6	1.091732
C3	H5	1.091290
C4	O19	1.328689
C4	O7	1.209990
C8	C9	1.521441
C8	O10	1.203895
C9	N11	1.429745
C9	H13	1.096778
C9	H12	1.086609
N11	C15	1.357336
N11	H14	1.011308
C15	C16	1.553657
C15	O17	1.207320
C16	C25	1.536706
C16	N21	1.525456
C16	H18	1.088581
O19	H20	0.966202
N21	H24	1.034311
N21	H22	1.020733
N21	H23	1.020164
C25	C28	1.508093
C25	H27	1.094202
C25	H26	1.092764
C28	C30	1.393423
C28	C29	1.390234
C29	C31	1.385648
C29	H32	1.085410
C30	C33	1.382841
C30	H34	1.085820
C31	C35	1.393213
C31	H36	1.084712
C33	C35	1.393397
C33	H37	1.082443
C35	O38	1.354093
O38	H39	0.960439

Total SCF energy

	Value	Units
Total Energy	-1047.09375656	Eh
Nuclear Repulsion	1781.58388201	Eh
Electronic Energy	-2828.67763857	Eh
One Electron Energy	-4946.31444281	Eh
Two Electron Energy	2117.63680424	Eh
Potential Energy	-2089.04509430	Eh
Kinetic Energy	1041.95133774	Eh
Virial Ratio	2.00493537
Dispersion correction	-0.086578396	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.04884	-2.38132	-0.33248
y	-7.06565	3.99325	-3.07240
z	4.88352	-2.13549	2.74803
μ [Debye]			10.51146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.09375656	Eh
Final Single Point Energy	-1047.18635965
Nuclear Repulsion	1781.58388201	Eh
Zero point vibrational energy	0.32398831	Eh
Dispersion correction	-0.086578396	Eh


Total enthalpy	-1046.83854827	Eh
Final Gibbs free energy	-1046.90249112	Eh

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