/YGG YGG-H_tt_061_OptFreq

Title:	/YGG YGG-H_tt_061_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303537
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_tt_061_OptFreq
N	0.564317	1.992044	-2.338891
H	1.126158	2.414885	-1.615795
C	1.258302	1.635480	-3.573990
C	1.940782	0.297693	-3.295075
H	0.544784	1.566041	-4.393685
H	2.010746	2.385899	-3.798138
O	3.098966	0.203281	-2.947536
C	-0.498742	1.256573	-1.936460
C	-0.735514	1.205842	-0.429358
O	-1.114641	0.511199	-2.688142
N	0.013657	0.019133	0.003569
H	-1.791420	1.057251	-0.220783
H	-0.367045	2.080729	0.101719
H	-0.435215	-0.867599	-0.164673
C	1.364992	0.051513	0.025201
C	2.079904	-1.303563	0.012056
O	2.020395	1.079619	0.030164
H	1.611591	-1.957482	-0.724848
O	1.157078	-0.776184	-3.305778
H	0.222953	-0.512126	-3.439969
N	3.456628	-0.997101	-0.486944
H	4.079593	-1.794200	-0.376975
H	3.430686	-0.689616	-1.485886
H	3.818409	-0.212089	0.063462
C	2.144625	-1.982845	1.391162
H	2.510428	-3.003212	1.251512
H	1.122240	-2.066605	1.765711
C	3.024953	-1.241199	2.366529
C	2.560581	-0.113273	3.047023
C	4.338504	-1.647442	2.583074
C	3.381190	0.592604	3.905055
H	1.534801	0.214378	2.914492
C	5.177923	-0.947405	3.440037
H	4.715359	-2.546741	2.103074
C	4.699763	0.179827	4.102259
H	3.020050	1.461524	4.440254
H	6.194487	-1.287847	3.605271
O	5.454649	0.911765	4.953041
H	6.329466	0.526559	5.048380

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	1.460898
N1	C8	1.353870
N1	H2	1.008627
C3	C4	1.527497
C3	H5	1.088958
C3	H6	1.086068
C4	O19	1.329480
C4	O7	1.212884
C8	C9	1.526431
C8	O10	1.224720
C9	N11	1.468660
C9	H13	1.087768
C9	H12	1.086518
N11	C15	1.351896
N11	H14	1.008010
C15	C16	1.532156
C15	O17	1.219254
C16	C25	1.538683
C16	N21	1.496091
C16	H18	1.090850
O19	H20	0.979961
N21	H23	1.045517
N21	H24	1.024732
N21	H22	1.017618
C25	C28	1.508760
C25	H26	1.092915
C25	H27	1.092050
C28	C29	1.396757
C28	C30	1.391884
C29	C31	1.381260
C29	H32	1.084963
C30	C33	1.388907
C30	H34	1.086811
C31	C35	1.395675
C31	H36	1.082535
C33	C35	1.392059
C33	H37	1.084714
C35	O38	1.352559
O38	H39	0.960613

Total SCF energy

	Value	Units
Total Energy	-1047.13600609	Eh
Nuclear Repulsion	1793.30750549	Eh
Electronic Energy	-2840.44351158	Eh
One Electron Energy	-4969.68449244	Eh
Two Electron Energy	2129.24098086	Eh
Potential Energy	-2089.12876420	Eh
Kinetic Energy	1041.99275811	Eh
Virial Ratio	2.00493597
Dispersion correction	-0.087805892	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98859	-0.57960	0.40899
y	-4.00513	2.95213	-1.05300
z	2.27702	-2.69514	-0.41812
μ [Debye]			3.06169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13600609	Eh
Final Single Point Energy	-1047.22976913
Nuclear Repulsion	1793.30750549	Eh
Zero point vibrational energy	0.3255111	Eh
Dispersion correction	-0.087805892	Eh


Total enthalpy	-1046.88196968	Eh
Final Gibbs free energy	-1046.94418743	Eh

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