ONDANDETRON_2

Title:	ONDANDETRON_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285861
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H20N3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
ONDANDETRON_2
O	0.914495	-1.043076	-1.164764
N	-2.704295	1.225336	0.339253
N	2.892281	0.008695	0.773410
N	4.199459	-1.705911	0.307060
C	1.345495	1.307601	-0.681153
C	0.556475	2.615353	-0.803413
C	-0.670281	2.683719	0.110039
C	-1.439870	1.416206	0.008024
C	-0.886583	0.191869	-0.447274
C	0.439798	0.109930	-0.775614
C	2.204075	1.262876	0.605614
C	-1.945125	-0.800745	-0.380045
C	-3.061984	-0.124555	0.113933
C	-3.634391	2.206526	0.867520
C	-2.038056	-2.153439	-0.678874
C	-4.282485	-0.738270	0.324189
C	3.951901	-0.450894	0.032134
C	2.469676	-1.040537	1.562770
C	-3.254640	-2.782852	-0.472570
C	-4.359052	-2.087899	0.019682
C	3.288899	-2.081343	1.260238
C	4.754909	0.400418	-0.891322
H	2.031292	1.247786	-1.530528
H	0.227709	2.725238	-1.837649
H	1.217727	3.456252	-0.593789
H	-1.287257	3.538858	-0.165551
H	-0.383429	2.835433	1.155452
H	1.582371	1.424644	1.486114
H	2.925707	2.079157	0.559458
H	-4.473977	2.321844	0.183767
H	-4.001883	1.872980	1.836643
H	-3.136772	3.163072	0.989553
H	-1.187890	-2.700247	-1.060894
H	-5.141449	-0.203427	0.706270
H	1.646300	-0.940191	2.249922
H	-3.352179	-3.836185	-0.698490
H	-5.293950	-2.611379	0.167378
H	3.286323	-3.074974	1.676559
H	5.576252	-0.201185	-1.270457
H	4.185821	0.769032	-1.747609
H	5.174606	1.263990	-0.372643
H	1.878322	-1.052863	-1.242358

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C10	1.306215
O1	H42	0.966995
N2	C14	1.451509
N2	C13	1.414537
N2	C8	1.320952
N3	C11	1.440400
N3	C18	1.379338
N3	C17	1.372409
N4	C21	1.370626
N4	C17	1.308410
C5	C11	1.547556
C5	C6	1.532226
C5	C10	1.504535
C5	H23	1.093313
C6	C7	1.531012
C6	H24	1.090782
C6	H25	1.090095
C7	C8	1.486359
C7	H27	1.094618
C7	H26	1.089895
C8	C9	1.418599
C9	C12	1.452692
C9	C10	1.368871
C11	H29	1.090503
C11	H28	1.089938
C12	C13	1.395930
C12	C15	1.388422
C13	C16	1.382200
C14	H30	1.088908
C14	H31	1.088808
C14	H32	1.085125
C15	C19	1.385207
C15	H33	1.080611
C16	C20	1.385671
C16	H34	1.081602
C17	C22	1.490746
C18	C21	1.358650
C18	H35	1.077124
C19	C20	1.394632
C19	H36	1.081695
C20	H37	1.081610
C21	H38	1.077326
C22	H40	1.092229
C22	H41	1.091297
C22	H39	1.086404

Total SCF energy

	Value	Units
Total Energy	-937.30881732	Eh
Nuclear Repulsion	1803.21812260	Eh
Electronic Energy	-2740.52693993	Eh
One Electron Energy	-4831.29482443	Eh
Two Electron Energy	2090.76788451	Eh
Potential Energy	-1869.67907045	Eh
Kinetic Energy	932.37025313	Eh
Virial Ratio	2.00529678
Dispersion correction	-0.021736510	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.49912	-3.46502	-1.96590
y	12.07393	-9.26956	2.80438
z	0.51330	-0.44728	0.06602
μ [Debye]			8.70678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-937.30881732	Eh
Final Single Point Energy	-937.33333094
Nuclear Repulsion	1803.2181226	Eh
Zero point vibrational energy	0.35768828	Eh
Dispersion correction	-0.021736510	Eh


Total enthalpy	-936.95590274	Eh
Final Gibbs free energy	-937.02058535	Eh

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