/YGG YGG-H_cc_075_OptFreq

Title:	/YGG YGG-H_cc_075_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304084
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_075_OptFreq
N	-0.627142	-2.140420	-2.252663
H	-0.427047	-2.952953	-2.815567
C	-0.758141	-0.876423	-2.922218
C	0.575533	-0.191111	-3.185442
H	-1.249050	-1.021066	-3.886998
H	-1.393069	-0.187466	-2.366185
O	1.660709	-0.659711	-2.927996
C	-0.581004	-2.383610	-0.915856
C	-0.834142	-1.230109	0.060004
O	-0.352753	-3.494977	-0.479922
N	0.048802	-0.078682	-0.083871
H	-0.774786	-1.668175	1.056038
H	-1.854960	-0.870247	-0.078839
H	-0.361250	0.839151	0.005802
C	1.397680	-0.060666	-0.087557
C	2.161196	-1.384852	-0.067873
O	2.042865	0.975330	-0.109113
H	1.682833	-2.170836	-0.640467
O	0.394198	0.997025	-3.746620
H	1.252979	1.408820	-3.915697
N	3.447990	-1.076171	-0.761527
H	4.160417	-1.762394	-0.497575
H	3.289304	-1.066313	-1.772827
H	3.713602	-0.123242	-0.479903
C	2.444334	-1.872604	1.358739
H	1.488990	-2.151193	1.807131
H	2.858334	-1.050951	1.948640
C	3.389964	-3.048537	1.331085
C	2.959760	-4.287906	0.844255
C	4.715704	-2.912666	1.730278
C	3.829938	-5.357072	0.761340
H	1.925517	-4.418209	0.539387
C	5.601928	-3.982139	1.651350
H	5.065572	-1.968112	2.136578
C	5.159164	-5.207986	1.165816
H	3.500069	-6.322062	0.397641
H	6.628746	-3.863078	1.980309
O	5.959859	-6.293823	1.061089
H	6.837654	-6.101652	1.400655

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	1.436368
N1	C8	1.359530
N1	H2	1.008518
C3	C4	1.522375
C3	H5	1.092114
C3	H6	1.089481
C4	O19	1.326450
C4	O7	1.209740
C8	C9	1.531975
C8	O10	1.215431
C9	N11	1.458106
C9	H13	1.091260
C9	H12	1.089729
N11	C15	1.349003
N11	H14	1.009258
C15	C16	1.528664
C15	O17	1.220662
C16	C25	1.534044
C16	N21	1.494081
C16	H18	1.083728
O19	H20	0.967299
N21	H24	1.028560
N21	H22	1.023780
N21	H23	1.023722
C25	C28	1.509238
C25	H27	1.092929
C25	H26	1.091490
C28	C29	1.399326
C28	C30	1.391187
C29	C31	1.381014
C29	H32	1.086086
C30	C33	1.391185
C30	H34	1.086126
C31	C35	1.397379
C31	H36	1.082726
C33	C35	1.390857
C33	H37	1.084779
C35	O38	1.353190
O38	H39	0.960603

Total SCF energy

	Value	Units
Total Energy	-1047.13777000	Eh
Nuclear Repulsion	1771.44288741	Eh
Electronic Energy	-2818.58065740	Eh
One Electron Energy	-4926.37396214	Eh
Two Electron Energy	2107.79330474	Eh
Potential Energy	-2089.13393609	Eh
Kinetic Energy	1041.99616609	Eh
Virial Ratio	2.00493438
Dispersion correction	-0.086760917	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26858	-0.11563	0.15295
y	1.63085	0.24290	1.87375
z	2.31497	-3.39386	-1.07889
μ [Debye]			5.50951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13777	Eh
Final Single Point Energy	-1047.22942518
Nuclear Repulsion	1771.44288741	Eh
Zero point vibrational energy	0.32479386	Eh
Dispersion correction	-0.086760917	Eh


Total enthalpy	-1046.88125644	Eh
Final Gibbs free energy	-1046.94501532	Eh

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