cyclopyrimorate_CONF11_water

Title:	cyclopyrimorate_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375367
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_CONF11_water
Cl	-4.974018	0.620187	-0.855146
O	0.325552	-0.751224	0.631087
O	2.836110	5.207098	-0.133698
O	-0.216507	1.881280	0.322352
O	0.878552	1.301757	-1.553627
N	1.906252	2.552455	0.056023
N	-1.838452	-1.332341	0.140171
N	-3.069706	-0.995446	-0.202544
C	0.950183	-2.478603	-1.522790
C	0.057491	-3.191943	-2.508420
C	1.538898	-3.280809	-2.645526
C	0.988566	-2.936022	-0.111984
C	0.626342	-2.077743	0.922627
C	1.347097	-4.234977	0.247503
C	0.608919	-2.445739	2.263674
C	1.335114	-4.639218	1.571859
C	0.972289	-3.751448	2.573791
C	0.214322	-1.467767	3.328402
C	3.061341	2.879997	-0.772106
C	1.776955	3.471218	1.184214
C	2.962536	4.322886	-1.230293
C	1.711352	4.895432	0.664738
C	-0.915534	-0.420208	0.273493
C	0.886789	1.880860	-0.488698
C	-1.170520	0.951713	0.072234
C	-2.432181	1.305958	-0.291627
C	-3.351748	0.258261	-0.409982
H	1.012417	-1.406991	-1.659106
H	-0.468397	-4.066926	-2.146638
H	-0.499862	-2.590236	-3.214478
H	2.013703	-2.720501	-3.440359
H	2.021233	-4.224292	-2.425070
H	1.639791	-4.944486	-0.515486
H	1.619260	-5.652083	1.825239
H	0.969219	-4.070397	3.608489
H	0.271288	-1.931720	4.311555
H	-0.807887	-1.108826	3.194429
H	0.864358	-0.591656	3.337363
H	3.960071	2.732127	-0.170024
H	3.125703	2.211928	-1.626787
H	0.902630	3.247885	1.787716
H	2.652854	3.341048	1.822789
H	3.866619	4.602539	-1.772339
H	2.109414	4.430819	-1.913965
H	1.700300	5.594730	1.501586
H	0.782379	5.032684	0.094593
H	-2.707794	2.337586	-0.461900

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	1.720733
O2	C13	1.391087
O2	C23	1.333319
O3	C22	1.414113
O3	C21	1.414332
O4	C25	1.355284
O4	C24	1.369330
O5	C24	1.212230
N6	C20	1.460705
N6	C19	1.458531
N6	C24	1.336812
N7	N8	1.321718
N7	C23	1.304431
N8	C27	1.301676
C9	C12	1.483603
C9	H28	1.082039
C9	C11	1.500219
C9	C10	1.509046
C10	H30	1.082225
C10	H29	1.083070
C10	C11	1.490390
C11	H31	1.082194
C11	H32	1.082316
C12	C14	1.394654
C12	C13	1.392217
C13	C15	1.390731
C14	C16	1.384729
C14	H33	1.082231
C15	C18	1.498593
C15	C17	1.390355
C16	H34	1.082052
C16	C17	1.386955
C17	H35	1.082746
C18	H38	1.090962
C18	H36	1.088617
C18	H37	1.091650
C19	H40	1.086710
C19	H39	1.091826
C19	C21	1.517111
C20	H42	1.091751
C20	C22	1.517414
C20	H41	1.085604
C21	H44	1.098578
C21	H43	1.090590
C22	H45	1.090621
C22	H46	1.098587
C23	C25	1.409855
C25	C26	1.360027
C26	H47	1.081301
C26	C27	1.399028

Solvation input


CPCM Dielectric	-0.04362193Eh
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	-1661.50016181	Eh
Nuclear Repulsion	2700.41131734	Eh
Electronic Energy	-4361.91147914	Eh
One Electron Energy	-7641.88237869	Eh
Two Electron Energy	3279.97089955	Eh
Potential Energy	-3317.26789731	Eh
Kinetic Energy	1655.76773551	Eh
Virial Ratio	2.00346210
Dispersion correction	-0.024520054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.09958	-28.62497	1.47461
y	-1.22492	3.26959	2.04467
z	3.25480	-2.09575	1.15905
μ [Debye]			7.05252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.50016181	Eh
Final Single Point Energy	-1661.52468186
CPCM Dielectric	-0.04362193	Eh
Nuclear Repulsion	2700.41131734	Eh
Dispersion correction	-0.024520054	Eh

Report data

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