valifenalate_CONF167_gas

Title:	valifenalate_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398647
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_CONF167_gas
Cl	-3.238676	3.653118	1.230007
O	2.044804	-1.204767	0.946887
O	1.789589	2.473796	-1.991713
O	-1.807626	-3.159890	3.307011
O	0.846340	0.599903	-2.826396
O	-2.883363	-3.115983	1.351975
N	0.468426	-1.604084	-0.649455
N	2.679096	0.515527	-1.485231
C	2.682256	-0.926333	-1.351053
C	4.090128	-1.462118	-1.090008
C	-0.735075	-1.723852	0.162561
C	1.705733	-1.276250	-0.219003
C	5.045951	-1.044294	-2.202996
C	4.062452	-2.981836	-0.957387
C	-0.539762	-2.567896	1.420298
C	-1.359514	-0.376107	0.462278
C	1.687454	1.156308	-2.156313
C	-0.746227	0.545139	1.308479
C	-2.574927	-0.035012	-0.117573
C	-1.878930	-2.966020	1.993432
C	-1.326116	1.778342	1.555502
C	-3.166411	1.196715	0.117496
C	0.763141	3.309664	-2.555761
C	-2.532171	2.099011	0.952851
C	1.376258	4.688113	-2.698135
C	-0.464053	3.310267	-1.663709
C	-3.005174	-3.561989	3.959348
H	2.333185	-1.342907	-2.299750
H	4.443524	-1.047487	-0.140049
H	-1.438556	-2.270982	-0.468002
H	0.288232	-1.414339	-1.623801
H	5.110252	0.037114	-2.315081
H	4.732445	-1.455704	-3.164959
H	6.051041	-1.415540	-2.000380
H	5.069488	-3.368575	-0.799642
H	3.673559	-3.449644	-1.864920
H	3.454998	-3.312769	-0.116159
H	3.205069	1.044754	-0.807691
H	-0.002619	-3.486401	1.161362
H	0.062378	-2.064017	2.171809
H	0.198580	0.306912	1.778847
H	-3.078735	-0.744494	-0.761931
H	-0.840943	2.487918	2.211455
H	-4.110242	1.449908	-0.345059
H	0.497130	2.923899	-3.542920
H	1.652069	5.103233	-1.727834
H	0.656084	5.365071	-3.157170
H	2.265050	4.668094	-3.328473
H	-0.226305	3.683453	-0.666752
H	-1.230897	3.959942	-2.086598
H	-0.895263	2.315120	-1.565121
H	-2.755051	-3.654785	5.012347
H	-3.795297	-2.821299	3.837356
H	-3.366601	-4.520416	3.585572

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	1.729512
O2	C12	1.216297
O3	C17	1.331653
O3	C23	1.438896
O4	C20	1.329722
O4	C27	1.421741
O5	C17	1.210814
O6	C20	1.201183
N7	H31	1.008872
N7	C12	1.350442
N7	C11	1.456753
N8	C9	1.448093
N8	H38	1.007864
N8	C17	1.358052
C9	C10	1.528828
C9	H28	1.093348
C9	C12	1.535440
C10	C14	1.525745
C10	C13	1.525423
C10	H29	1.095093
C11	C16	1.515312
C11	C15	1.527239
C11	H30	1.091717
C13	H33	1.092207
C13	H34	1.090451
C13	H32	1.089101
C14	H37	1.089120
C14	H35	1.090217
C14	H36	1.092565
C15	C20	1.510085
C15	H39	1.095090
C15	H40	1.086847
C16	C18	1.393152
C16	C19	1.389173
C18	H41	1.081970
C18	C21	1.384948
C19	C22	1.386457
C19	H42	1.082767
C21	H43	1.081279
C21	C24	1.385852
C22	C24	1.383552
C22	H44	1.081148
C23	H45	1.092730
C23	C25	1.515356
C23	C26	1.517156
C25	H48	1.089806
C25	H47	1.089787
C25	H46	1.090816
C26	H51	1.089027
C26	H49	1.090741
C26	H50	1.090396
C27	H52	1.086269
C27	H53	1.089861
C27	H54	1.090376

Total SCF energy

	Value	Units
Total Energy	-1686.33226784	Eh
Nuclear Repulsion	2824.07467400	Eh
Electronic Energy	-4510.40694185	Eh
One Electron Energy	-7923.88392296	Eh
Two Electron Energy	3413.47698112	Eh
Potential Energy	-3366.72906163	Eh
Kinetic Energy	1680.39679379	Eh
Virial Ratio	2.00353219
Dispersion correction	-0.031762808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.66658	-25.16674	0.49984
y	-9.66087	9.51768	-0.14319
z	-12.43258	12.37893	-0.05365
μ [Debye]			1.32862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1686.33226784	Eh
Final Single Point Energy	-1686.36403065
Nuclear Repulsion	2824.074674	Eh
Dispersion correction	-0.031762808	Eh

Report data

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