cyclopyrimorate_CONF2_water

Title:	cyclopyrimorate_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293422
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF2_water
Cl	-5.341270	0.283572	0.924973
O	0.161768	-0.441931	-0.239744
O	3.830768	2.294825	-0.141689
O	-0.645339	2.075391	0.345524
O	-0.326791	1.979313	-1.877082
N	1.153122	3.087352	-0.534839
N	-1.949400	-1.273356	0.091206
N	-3.229181	-1.088155	0.365661
C	1.505045	-1.589233	1.939402
C	2.856729	-1.534810	2.606469
C	1.758358	-2.330343	3.222184
C	1.347579	-2.304985	0.648929
C	0.660116	-1.726822	-0.414223
C	1.908415	-3.564169	0.426609
C	0.520027	-2.326948	-1.663285
C	1.774160	-4.197954	-0.795620
C	1.089704	-3.582834	-1.834152
C	-0.202500	-1.646223	-2.785069
C	2.144393	3.253121	-1.594112
C	1.773640	3.178632	0.786083
C	3.235600	2.212794	-1.422305
C	2.880741	2.146639	0.895146
C	-1.129427	-0.261335	0.038627
C	0.069439	2.345157	-0.792814
C	-1.542699	1.063572	0.288782
C	-2.859372	1.264669	0.566541
C	-3.662109	0.119367	0.587688
H	0.913146	-0.690210	2.047589
H	3.666899	-2.070978	2.127699
H	3.147871	-0.600579	3.069504
H	1.279033	-1.943874	4.112072
H	1.823111	-3.410479	3.188551
H	2.458158	-4.058151	1.217852
H	2.214587	-5.175026	-0.944652
H	0.997923	-4.078464	-2.792515
H	-1.277838	-1.598598	-2.604655
H	-0.053929	-2.189983	-3.716426
H	0.146156	-0.624845	-2.938337
H	1.683026	3.165841	-2.574183
H	2.558777	4.259572	-1.514321
H	2.183240	4.185061	0.888292
H	1.048282	3.044994	1.582711
H	2.815249	1.211155	-1.590751
H	4.023731	2.374388	-2.158489
H	2.445278	1.138237	0.879678
H	3.408535	2.269308	1.841769
H	-3.253289	2.250308	0.773141

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	1.720554
O2	C13	1.389150
O2	C23	1.333150
O3	C21	1.414543
O3	C22	1.414050
O4	C24	1.370947
O4	C25	1.353607
O5	C24	1.210982
N6	C20	1.462262
N6	C19	1.460191
N6	C24	1.338571
N7	N8	1.321917
N7	C23	1.303575
N8	C27	1.301857
C9	C10	1.508307
C9	C11	1.502977
C9	C12	1.484054
C9	H28	1.081800
C10	C11	1.489428
C10	H29	1.083085
C10	H30	1.082568
C11	H32	1.082598
C11	H31	1.082133
C12	C14	1.396248
C12	C13	1.391823
C13	C15	1.392814
C14	C16	1.383312
C14	H33	1.082729
C15	C18	1.497942
C15	C17	1.389596
C16	C17	1.387588
C16	H34	1.082061
C17	H35	1.082835
C18	H36	1.091407
C18	H38	1.090076
C18	H37	1.088657
C19	C21	1.517409
C19	H40	1.091341
C19	H39	1.086746
C20	C22	1.517424
C20	H41	1.091384
C20	H42	1.085642
C21	H43	1.099250
C21	H44	1.090518
C22	H45	1.098518
C22	H46	1.090738
C23	C25	1.410230
C25	C26	1.360595
C26	C27	1.398768
C26	H47	1.081360

Solvation input


CPCM Dielectric	-0.04284495Eh
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	-1661.49984102	Eh
Nuclear Repulsion	2766.78427518	Eh
Electronic Energy	-4428.28411620	Eh
One Electron Energy	-7774.04567379	Eh
Two Electron Energy	3345.76155759	Eh
Potential Energy	-3317.27320099	Eh
Kinetic Energy	1655.77335997	Eh
Virial Ratio	2.00345849
Dispersion correction	-0.026970129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.21390	-35.34968	1.86422
y	-2.59758	4.55046	1.95288
z	-0.90061	1.99327	1.09266
μ [Debye]			7.40313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49984102	Eh
CPCM Dielectric	-0.04284495	Eh
Nuclear Repulsion	2766.78427518	Eh
Dispersion correction	-0.026970129	Eh

Report data

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