cyclopyrimorate_CONF66_water

Title:	cyclopyrimorate_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375355
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_CONF66_water
Cl	-4.999558	0.623252	0.660811
O	0.155911	-1.228080	-0.800601
O	3.356284	4.723164	-1.081130
O	-0.124115	1.384789	-0.613933
O	-0.100057	2.270578	1.460256
N	1.414707	2.921868	-0.113280
N	-2.037289	-1.613544	-0.257811
N	-3.232105	-1.165445	0.083178
C	0.596180	-2.226316	1.804212
C	1.506053	-1.052609	2.015774
C	1.626901	-2.262527	2.888932
C	0.730274	-3.082958	0.595487
C	0.451886	-2.576752	-0.670574
C	1.110097	-4.418832	0.680405
C	0.537612	-3.329117	-1.835397
C	1.205453	-5.202506	-0.459604
C	0.924495	-4.660159	-1.704859
C	0.233575	-2.722774	-3.171427
C	2.173785	3.761717	0.805190
C	2.088837	2.677782	-1.385015
C	2.634459	5.018797	0.096762
C	2.552020	3.991121	-1.981481
C	-1.050279	-0.781553	-0.449584
C	0.380309	2.216043	0.349552
C	-1.195864	0.613015	-0.326478
C	-2.424899	1.085279	0.024609
C	-3.416143	0.117222	0.214102
H	-0.427121	-2.083531	2.139463
H	2.287830	-0.880962	1.286515
H	1.077063	-0.151033	2.432775
H	1.283348	-2.197060	3.912951
H	2.490584	-2.900248	2.748393
H	1.332709	-4.843304	1.651321
H	1.502708	-6.239713	-0.378454
H	1.002026	-5.275575	-2.592536
H	-0.778542	-2.316676	-3.212005
H	0.321588	-3.469140	-3.958940
H	0.917079	-1.907245	-3.411656
H	1.558676	4.042549	1.656540
H	3.036128	3.203836	1.182162
H	2.944779	2.016773	-1.219833
H	1.425888	2.193663	-2.095530
H	1.769107	5.653774	-0.131970
H	3.294557	5.579848	0.758075
H	1.682081	4.584904	-2.290513
H	3.151247	3.787261	-2.869272
H	-2.631644	2.140584	0.133675

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	1.721284
O2	C23	1.333227
O2	C13	1.386876
O3	C22	1.411864
O3	C21	1.412749
O4	C25	1.351633
O4	C24	1.368843
O5	C24	1.211358
N6	C20	1.459911
N6	C19	1.457784
N6	C24	1.335059
N7	N8	1.320853
N7	C23	1.305057
N8	C27	1.302400
C9	C12	1.487559
C9	H28	1.086244
C9	C10	1.500072
C9	C11	1.496768
C10	H30	1.082017
C10	H29	1.082800
C10	C11	1.496967
C11	H32	1.082768
C11	H31	1.082095
C12	C13	1.391637
C12	C14	1.391415
C13	C15	1.389322
C14	C16	1.386672
C14	H33	1.082779
C15	C17	1.392261
C15	C18	1.498355
C16	H34	1.082009
C16	C17	1.386989
C17	H35	1.082921
C18	H37	1.088570
C18	H36	1.091303
C18	H38	1.090860
C19	C21	1.514708
C19	H39	1.087209
C19	H40	1.094063
C20	C22	1.514982
C20	H42	1.085681
C20	H41	1.094009
C21	H44	1.089882
C21	H43	1.097428
C22	H46	1.090323
C22	H45	1.097667
C23	C25	1.407540
C25	C26	1.362653
C26	H47	1.080883
C26	C27	1.398430

Solvation input


CPCM Dielectric	-0.04139707Eh
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	-1661.49908736	Eh
Nuclear Repulsion	2688.44971149	Eh
Electronic Energy	-4349.94879885	Eh
One Electron Energy	-7617.37345193	Eh
Two Electron Energy	3267.42465308	Eh
Potential Energy	-3317.28088547	Eh
Kinetic Energy	1655.78179811	Eh
Virial Ratio	2.00345292
Dispersion correction	-0.024895241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.32995	-31.38036	1.94959
y	0.81130	0.81754	1.62884
z	-3.48092	2.24528	-1.23564
μ [Debye]			7.18067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49908736	Eh
Final Single Point Energy	-1661.5239826
CPCM Dielectric	-0.04139707	Eh
Nuclear Repulsion	2688.44971149	Eh
Dispersion correction	-0.024895241	Eh

Report data

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