cyclopyrimorate_CONF45_water

Title:	cyclopyrimorate_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375358
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_CONF45_water
Cl	-5.037835	0.492466	1.242432
O	0.013169	-0.881335	-0.933965
O	3.887987	2.965962	-0.409501
O	-0.474969	1.691318	-0.681339
O	-0.272074	2.590868	1.375854
N	1.082342	3.254172	-0.338268
N	-2.042919	-1.468632	-0.105121
N	-3.214818	-1.129885	0.402824
C	0.873356	-1.858953	1.573848
C	1.690650	-0.605155	1.677200
C	2.048866	-1.804206	2.498939
C	0.918476	-2.691104	0.340798
C	0.444366	-2.197427	-0.870652
C	1.419275	-3.989219	0.349248
C	0.460299	-2.922003	-2.055942
C	1.443501	-4.747552	-0.811729
C	0.973506	-4.215092	-2.003011
C	-0.038800	-2.322584	-3.335148
C	1.940840	4.066755	0.516770
C	1.763805	2.879970	-1.576524
C	3.233515	3.323000	0.792566
C	3.063426	2.172990	-1.240357
C	-1.170632	-0.549739	-0.418176
C	0.111609	2.527604	0.229399
C	-1.424295	0.825911	-0.259894
C	-2.629597	1.185422	0.263276
C	-3.491400	0.130463	0.579008
H	-0.100585	-1.818997	2.053113
H	2.338767	-0.355624	0.846204
H	1.246258	0.250128	2.169518
H	1.853661	-1.778547	3.562926
H	2.938784	-2.355665	2.222191
H	1.796381	-4.403263	1.275901
H	1.837109	-5.755224	-0.790478
H	1.000414	-4.808110	-2.908760
H	0.548156	-1.451047	-3.629486
H	-1.077800	-1.998240	-3.255766
H	0.019386	-3.047680	-4.145176
H	2.145593	5.002880	-0.006364
H	1.436979	4.315615	1.446872
H	1.144132	2.246338	-2.203235
H	1.963096	3.794942	-2.137488
H	3.914523	3.959481	1.358725
H	3.021754	2.430532	1.398316
H	3.620352	1.970409	-2.156025
H	2.839517	1.210373	-0.759714
H	-2.914962	2.217498	0.409689

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	1.721232
O2	C23	1.333184
O2	C13	1.386376
O3	C22	1.413870
O3	C21	1.414487
O4	C24	1.368536
O4	C25	1.351949
O5	C24	1.210609
N6	C20	1.462086
N6	C19	1.458904
N6	C24	1.338831
N7	C23	1.305087
N7	N8	1.321403
N8	C27	1.302312
C9	C12	1.488262
C9	H28	1.086210
C9	C10	1.500220
C9	C11	1.496868
C10	H30	1.082299
C10	C11	1.497096
C10	H29	1.082994
C11	H31	1.082050
C11	H32	1.082890
C12	C13	1.391441
C12	C14	1.391393
C13	C15	1.389308
C14	H33	1.082741
C14	C16	1.386911
C15	C17	1.392215
C15	C18	1.498256
C16	H34	1.082027
C16	C17	1.386925
C17	H35	1.082948
C18	H36	1.091205
C18	H38	1.088713
C18	H37	1.091339
C19	H39	1.091752
C19	H40	1.086691
C19	C21	1.516655
C20	H42	1.091591
C20	H41	1.085473
C20	C22	1.517183
C21	H44	1.099216
C21	H43	1.090603
C22	H45	1.090712
C22	H46	1.098992
C23	C25	1.407768
C25	C26	1.362244
C26	H47	1.080764
C26	C27	1.398331

Solvation input


CPCM Dielectric	-0.04058140Eh
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	-1661.49833161	Eh
Nuclear Repulsion	2745.87687477	Eh
Electronic Energy	-4407.37520638	Eh
One Electron Energy	-7731.96880751	Eh
Two Electron Energy	3324.59360113	Eh
Potential Energy	-3317.28111880	Eh
Kinetic Energy	1655.78278719	Eh
Virial Ratio	2.00345187
Dispersion correction	-0.026952821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.29731	-33.49418	1.80313
y	-0.84781	2.44917	1.60137
z	-5.82818	4.44168	-1.38650
μ [Debye]			7.07060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49833161	Eh
Final Single Point Energy	-1661.52528443
CPCM Dielectric	-0.0405814	Eh
Nuclear Repulsion	2745.87687477	Eh
Dispersion correction	-0.026952821	Eh

Report data

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