cyclopyrimorate_CONF1_water

Title:	cyclopyrimorate_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375369
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_CONF1_water
Cl	-5.396024	0.324445	0.803458
O	0.116361	-0.415393	-0.289512
O	3.660276	2.165389	-1.218985
O	-0.798278	2.104053	-0.369644
O	0.190753	1.951723	1.640625
N	1.229177	3.032970	-0.081594
N	-1.955857	-1.250744	0.232899
N	-3.240729	-1.057087	0.481851
C	1.534838	-1.556868	1.860394
C	2.912144	-1.432276	2.463164
C	1.890694	-2.296021	3.119102
C	1.355699	-2.265087	0.568949
C	0.625581	-1.694524	-0.469393
C	1.940200	-3.507927	0.317803
C	0.457975	-2.290906	-1.717042
C	1.786781	-4.134428	-0.906028
C	1.053323	-3.530318	-1.917327
C	-0.315124	-1.613901	-2.807812
C	2.487922	3.170104	0.645856
C	1.442244	3.099959	-1.526714
C	3.453413	2.097587	0.178637
C	2.450388	2.042451	-1.940349
C	-1.176996	-0.237597	-0.022648
C	0.248576	2.323703	0.489135
C	-1.638185	1.094638	-0.035014
C	-2.955456	1.304077	0.227525
C	-3.715381	0.154907	0.475771
H	0.898757	-0.695549	2.009652
H	3.726730	-1.916358	1.938541
H	3.172478	-0.489281	2.926536
H	1.433306	-1.946037	4.035245
H	2.015623	-3.370135	3.070836
H	2.525393	-3.994874	1.087687
H	2.250187	-5.097152	-1.077240
H	0.945270	-4.020304	-2.876870
H	-0.202678	-2.156125	-3.745063
H	0.022491	-0.589690	-2.973734
H	-1.382987	-1.570231	-2.585038
H	2.890716	4.163146	0.438632
H	2.325140	3.099429	1.718021
H	0.514613	2.972422	-2.076659
H	1.822328	4.096406	-1.758585
H	4.423118	2.234396	0.658716
H	3.068827	1.108273	0.466378
H	2.688843	2.155985	-2.998632
H	2.014570	1.044287	-1.798653
H	-3.387566	2.295192	0.230828

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	1.720663
O2	C23	1.332516
O2	C13	1.388466
O3	C21	1.414474
O3	C22	1.413969
O4	C25	1.355116
O4	C24	1.371733
O5	C24	1.211463
N6	C24	1.338047
N6	C20	1.462278
N6	C19	1.460284
N7	N8	1.323018
N7	C23	1.303225
N8	C27	1.301638
C9	C12	1.483744
C9	C11	1.502440
C9	C10	1.508584
C9	H28	1.081086
C10	H29	1.083104
C10	H30	1.082463
C10	C11	1.489856
C11	H32	1.082431
C11	H31	1.082132
C12	C14	1.396197
C12	C13	1.391678
C13	C15	1.392979
C14	H33	1.082723
C14	C16	1.383403
C15	C17	1.389495
C15	C18	1.498598
C16	H34	1.082080
C16	C17	1.387673
C17	H35	1.082813
C18	H36	1.088619
C18	H38	1.091726
C18	H37	1.091111
C19	C21	1.516825
C19	H39	1.091475
C19	H40	1.086752
C20	C22	1.518477
C20	H42	1.091391
C20	H41	1.085912
C21	H43	1.090651
C21	H44	1.099747
C22	H46	1.098338
C22	H45	1.090740
C23	C25	1.409858
C25	C26	1.359410
C26	H47	1.081221
C26	C27	1.399894

Solvation input


CPCM Dielectric	-0.04201435Eh
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	-1661.50003216	Eh
Nuclear Repulsion	2776.06641273	Eh
Electronic Energy	-4437.56644488	Eh
One Electron Energy	-7792.68348484	Eh
Two Electron Energy	3355.11703995	Eh
Potential Energy	-3317.26846958	Eh
Kinetic Energy	1655.76843743	Eh
Virial Ratio	2.00346159
Dispersion correction	-0.027432965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.97643	-35.50787	1.46856
y	-2.87779	4.81881	1.94102
z	-5.00256	3.49846	-1.50410
μ [Debye]			7.27262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.50003216	Eh
Final Single Point Energy	-1661.52746512
CPCM Dielectric	-0.04201435	Eh
Nuclear Repulsion	2776.06641273	Eh
Dispersion correction	-0.027432965	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License