cyclopyrimorate_CONF23_water

Title:	cyclopyrimorate_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293418
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF23_water
Cl	-4.880305	1.545031	1.665843
O	-0.986146	-1.863037	-0.669459
O	3.883240	2.786669	-1.944473
O	-0.422541	0.914435	-0.677170
O	0.333184	1.674243	1.305822
N	1.524260	2.016661	-0.603756
N	-2.923709	-1.455680	0.341556
N	-3.846851	-0.684426	0.870180
C	0.261185	-1.843384	1.917762
C	0.729093	-2.741502	3.021332
C	-0.508575	-3.085915	2.254621
C	1.031087	-1.768172	0.644891
C	0.394531	-1.758436	-0.593362
C	2.423713	-1.717557	0.646243
C	1.079533	-1.749396	-1.805312
C	3.139070	-1.701530	-0.539510
C	2.468818	-1.731752	-1.754174
C	0.344238	-1.743359	-3.110382
C	2.519163	2.854914	0.055217
C	1.568144	2.059513	-2.062641
C	3.887210	2.606216	-0.543437
C	2.992018	1.873155	-2.548913
C	-1.799498	-0.955501	-0.111377
C	0.490943	1.565293	0.109426
C	-1.541139	0.427377	-0.090202
C	-2.491102	1.235436	0.469437
C	-3.635730	0.602382	0.944566
H	-0.193834	-0.912707	2.242460
H	1.613036	-3.342877	2.849383
H	0.623505	-2.385798	4.037781
H	-1.468586	-2.970191	2.740221
H	-0.454605	-3.914678	1.559789
H	2.947242	-1.713769	1.593856
H	4.220618	-1.678155	-0.519315
H	3.028683	-1.729843	-2.681283
H	1.045025	-1.698364	-3.942223
H	-0.324247	-0.884463	-3.192805
H	-0.265642	-2.638599	-3.241247
H	2.243058	3.908026	-0.056055
H	2.554643	2.629564	1.118029
H	0.955075	1.274008	-2.496314
H	1.176070	3.020437	-2.409378
H	4.597331	3.316079	-0.118467
H	4.226562	1.593612	-0.286974
H	3.022015	2.041538	-3.625673
H	3.316768	0.842473	-2.359528
H	-2.375946	2.310032	0.508876

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	1.719824
O2	C13	1.386723
O2	C23	1.340380
O3	C21	1.412615
O3	C22	1.412137
O4	C24	1.369964
O4	C25	1.353890
O5	C24	1.211661
N6	C20	1.460174
N6	C19	1.458337
N6	C24	1.334206
N7	N8	1.313951
N7	C23	1.311174
N8	C27	1.306132
C9	C11	1.499963
C9	C10	1.497805
C9	C12	1.489499
C9	H28	1.085648
C10	C11	1.496091
C10	H29	1.082854
C10	H30	1.082055
C11	H32	1.082845
C11	H31	1.082045
C12	C14	1.393546
C12	C13	1.392325
C13	C15	1.392168
C14	C16	1.384920
C14	H33	1.082621
C15	C18	1.497966
C15	C17	1.390338
C16	C17	1.387645
C16	H34	1.081989
C17	H35	1.083044
C18	H37	1.091498
C18	H38	1.091116
C18	H36	1.088617
C19	C21	1.513866
C19	H39	1.094377
C19	H40	1.087019
C20	C22	1.516116
C20	H42	1.094223
C20	H41	1.086712
C21	H44	1.098317
C21	H43	1.090310
C22	H46	1.097103
C22	H45	1.090259
C23	C25	1.406965
C25	C26	1.366962
C26	C27	1.391646
C26	H47	1.081468

Solvation input


CPCM Dielectric	-0.04334725Eh
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	-1661.49531248	Eh
Nuclear Repulsion	2820.35553065	Eh
Electronic Energy	-4481.85084313	Eh
One Electron Energy	-7880.35005854	Eh
Two Electron Energy	3398.49921541	Eh
Potential Energy	-3317.25741512	Eh
Kinetic Energy	1655.76210264	Eh
Virial Ratio	2.00346258
Dispersion correction	-0.030667053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.63515	-32.94698	2.68817
y	-5.46299	7.10941	1.64643
z	-9.59286	7.87446	-1.71840
μ [Debye]			9.12569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49531248	Eh
CPCM Dielectric	-0.04334725	Eh
Nuclear Repulsion	2820.35553065	Eh
Dispersion correction	-0.030667053	Eh

Report data

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