cyclopyrimorate_CONF88_water

Title:	cyclopyrimorate_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375352
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF88_water
Cl	-5.146153	0.616598	-0.879134
O	0.169800	-0.840903	0.455574
O	3.088981	4.915718	0.462144
O	-0.387841	1.799590	0.381343
O	0.685538	1.358635	-1.542957
N	1.740566	2.462947	0.150444
N	-2.002965	-1.393813	-0.030672
N	-3.238094	-1.035505	-0.338709
C	0.892693	-2.506090	-1.698258
C	1.846378	-3.070611	-2.703735
C	2.041012	-1.676591	-2.199510
C	0.878498	-2.999663	-0.295075
C	0.474301	-2.165711	0.742494
C	1.258809	-4.294954	0.043805
C	0.443538	-2.553915	2.076400
C	1.237487	-4.721406	1.363068
C	0.836278	-3.856856	2.369644
C	0.021871	-1.600733	3.152715
C	2.952381	2.745505	-0.606666
C	1.692841	3.179990	1.418956
C	3.110999	4.243653	-0.781426
C	1.890169	4.663269	1.166524
C	-1.080529	-0.490922	0.154937
C	0.713469	1.846732	-0.433281
C	-1.342645	0.891990	0.063144
C	-2.606684	1.268862	-0.266983
C	-3.523642	0.228666	-0.457659
H	-0.081189	-2.223931	-2.086651
H	2.551693	-3.825146	-2.379468
H	1.487083	-3.207804	-3.715092
H	1.816953	-0.852557	-2.863027
H	2.865097	-1.496291	-1.520708
H	1.572026	-4.977285	-0.735620
H	1.539619	-5.731380	1.607084
H	0.827700	-4.189976	3.399982
H	0.620457	-0.688747	3.144884
H	0.131735	-2.060017	4.133699
H	-1.022764	-1.301337	3.046534
H	3.803533	2.335680	-0.057269
H	2.920509	2.257580	-1.577133
H	0.753210	3.017415	1.937724
H	2.491114	2.796785	2.059353
H	4.071386	4.456912	-1.252272
H	2.318591	4.622502	-1.440595
H	1.952837	5.191173	2.118716
H	1.026680	5.058688	0.614938
H	-2.887522	2.309259	-0.356826

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	C27	1.720661
O2	C23	1.332739
O2	C13	1.389302
O3	C22	1.413164
O3	C21	1.413726
O4	C25	1.355227
O4	C24	1.370663
O5	C24	1.212600
N6	C19	1.456554
N6	C20	1.457927
N6	C24	1.332435
N7	N8	1.322428
N7	C23	1.304052
N8	C27	1.301467
C9	C10	1.496390
C9	C11	1.502651
C9	H28	1.085776
C9	C12	1.487528
C10	C11	1.495131
C10	H29	1.082562
C10	H30	1.082016
C11	H31	1.081429
C11	H32	1.082773
C12	C13	1.391187
C12	C14	1.391853
C13	C15	1.389588
C14	C16	1.386640
C14	H33	1.082212
C15	C17	1.392082
C15	C18	1.498270
C16	H34	1.082070
C16	C17	1.386222
C17	H35	1.082885
C18	H37	1.088734
C18	H38	1.091868
C18	H36	1.090910
C19	H39	1.092819
C19	C21	1.516624
C19	H40	1.086689
C20	C22	1.517490
C20	H42	1.092792
C20	H41	1.085568
C21	H43	1.090651
C21	H44	1.098153
C22	H45	1.090541
C22	H46	1.098279
C23	C25	1.410523
C25	C26	1.359710
C26	H47	1.081373
C26	C27	1.399706

Solvation input


CPCM Dielectric	-0.04425122Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1661.49937226	Eh
Nuclear Repulsion	2708.51533648	Eh
Electronic Energy	-4370.01470874	Eh
One Electron Energy	-7658.13343393	Eh
Two Electron Energy	3288.11872519	Eh
Potential Energy	-3317.27791074	Eh
Kinetic Energy	1655.77853848	Eh
Virial Ratio	2.00345507
Dispersion correction	-0.025066634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.12836	-32.55926	1.56910
y	0.27442	1.71267	1.98709
z	4.85239	-3.38082	1.47157
μ [Debye]			7.44367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49937226	Eh
Final Single Point Energy	-1661.52443889
CPCM Dielectric	-0.04425122	Eh
Nuclear Repulsion	2708.51533648	Eh
Dispersion correction	-0.025066634	Eh

Report data

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