valifenalate_CONF5_gas

Title:	valifenalate_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398600
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H27ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
valifenalate_CONF5_gas
Cl	-6.628117	0.567447	-0.956816
O	1.259311	-2.464475	0.487280
O	3.171660	1.975384	-0.266440
O	0.687016	-1.161106	3.319166
O	1.262121	1.527717	-1.377675
O	1.772290	0.364923	2.097971
N	-0.116206	-0.858937	-0.328650
N	2.797928	-0.093777	-0.929079
C	2.004845	-1.196825	-1.434629
C	2.894536	-2.357046	-1.881085
C	-1.041118	-0.848881	0.781938
C	1.013979	-1.601255	-0.332374
C	3.941045	-1.890027	-2.888112
C	2.047935	-3.475513	-2.481415
C	-0.610548	0.150598	1.878050
C	-2.434148	-0.506737	0.311835
C	2.315760	1.172824	-0.885918
C	-2.685535	0.662312	-0.400919
C	-3.504749	-1.335117	0.619626
C	0.751398	-0.178551	2.430295
C	-3.969048	0.994896	-0.799209
C	-4.797389	-1.013971	0.234376
C	2.750633	3.310792	0.049401
C	-5.021879	0.153113	-0.474724
C	3.061709	4.243295	-1.106457
C	3.474102	3.689241	1.326141
C	1.922114	-1.695560	3.776848
H	1.456312	-0.830441	-2.307316
H	3.403746	-2.756206	-0.997541
H	-1.047283	-1.852813	1.208850
H	-0.126489	-0.060683	-0.948982
H	4.603842	-1.127523	-2.482300
H	3.469915	-1.473287	-3.780987
H	4.559967	-2.729380	-3.206780
H	2.683784	-4.299177	-2.806832
H	1.498431	-3.123980	-3.357856
H	1.331795	-3.881335	-1.769280
H	3.520557	-0.321487	-0.263460
H	-0.581633	1.158214	1.461625
H	-1.356320	0.132588	2.674861
H	-1.877162	1.339939	-0.654313
H	-3.332783	-2.251264	1.171051
H	-4.150241	1.904323	-1.354893
H	-5.621202	-1.668857	0.481622
H	1.673344	3.307737	0.232719
H	2.522377	3.954241	-2.007298
H	4.130270	4.252227	-1.326432
H	2.764949	5.261967	-0.853884
H	3.231628	2.993556	2.128416
H	4.555915	3.692646	1.184715
H	3.175931	4.689767	1.640338
H	2.492862	-2.113332	2.948363
H	2.523725	-0.943917	4.288199
H	1.664515	-2.488371	4.473784

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.727451
O2	C12	1.215389
O3	C23	1.435386
O3	C17	1.326808
O4	C20	1.326518
O4	C27	1.421471
O5	C17	1.215701
O6	C20	1.203339
N7	C12	1.352172
N7	C11	1.445327
N7	H31	1.011003
N8	C17	1.355960
N8	H38	1.008510
N8	C9	1.449578
C9	C10	1.528720
C9	H28	1.093942
C9	C12	1.536341
C10	H29	1.095113
C10	C13	1.525579
C10	C14	1.525811
C11	H30	1.090950
C11	C15	1.544607
C11	C16	1.509501
C13	H32	1.088759
C13	H34	1.090471
C13	H33	1.092182
C14	H35	1.090240
C14	H36	1.092556
C14	H37	1.088432
C15	H39	1.090658
C15	C20	1.506058
C15	H40	1.091516
C16	C18	1.392081
C16	C19	1.388213
C18	H41	1.084829
C18	C21	1.384432
C19	H42	1.083036
C19	C22	1.386532
C21	C24	1.386486
C21	H43	1.081052
C22	H44	1.081052
C22	C24	1.383945
C23	H45	1.092779
C23	C26	1.515485
C23	C25	1.517346
C25	H47	1.091005
C25	H46	1.089011
C25	H48	1.090666
C26	H49	1.089227
C26	H50	1.091023
C26	H51	1.090265
C27	H53	1.090130
C27	H52	1.089346
C27	H54	1.086566

Total SCF energy

	Value	Units
Total Energy	-1686.33562256	Eh
Nuclear Repulsion	2813.85893246	Eh
Electronic Energy	-4500.19455502	Eh
One Electron Energy	-7903.50577236	Eh
Two Electron Energy	3403.31121735	Eh
Potential Energy	-3366.72858935	Eh
Kinetic Energy	1680.39296679	Eh
Virial Ratio	2.00353647
Dispersion correction	-0.030920830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.15413	-43.67930	0.47483
y	0.51370	-0.38753	0.12617
z	-2.44317	2.93695	0.49378
μ [Debye]			1.77052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33562256	Eh
Final Single Point Energy	-1686.36654338
Nuclear Repulsion	2813.85893246	Eh
Dispersion correction	-0.030920830	Eh

Report data

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