cyclopyrimorate_CONF22_water

Title:	cyclopyrimorate_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293419
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF22_water
Cl	-4.886737	1.559310	1.641632
O	-0.990577	-1.869883	-0.659427
O	3.887383	2.788605	-1.937021
O	-0.419967	0.908634	-0.678984
O	0.316487	1.700026	1.299218
N	1.524952	2.014685	-0.604143
N	-2.930324	-1.451748	0.340820
N	-3.854105	-0.676269	0.861819
C	0.269681	-1.842158	1.920491
C	0.748314	-2.730233	3.027269
C	-0.491716	-3.086690	2.269565
C	1.033255	-1.772712	0.643607
C	0.390465	-1.765103	-0.591183
C	2.425677	-1.724090	0.638161
C	1.069374	-1.759191	-1.806417
C	3.135006	-1.709376	-0.551119
C	2.458743	-1.742324	-1.762382
C	0.327285	-1.756748	-3.107820
C	2.503838	2.875956	0.049591
C	1.584058	2.026330	-2.063217
C	3.880793	2.635611	-0.532792
C	3.015891	1.849029	-2.529806
C	-1.802853	-0.956503	-0.109791
C	0.485034	1.573242	0.106120
C	-1.542081	0.426038	-0.094513
C	-2.493164	1.238581	0.456833
C	-3.640806	0.610273	0.930902
H	-0.188910	-0.911295	2.239862
H	1.634495	-3.327733	2.853568
H	0.646765	-2.369215	4.042204
H	-1.449375	-2.973362	2.760252
H	-0.437092	-3.919617	1.579730
H	2.953412	-1.718929	1.583360
H	4.216542	-1.684594	-0.536478
H	3.013549	-1.738005	-2.692488
H	-0.275719	-2.657140	-3.235884
H	1.023337	-1.705571	-3.943230
H	-0.348796	-0.903521	-3.186013
H	2.216021	3.923908	-0.079665
H	2.533439	2.667019	1.116031
H	0.987758	1.221697	-2.485045
H	1.182283	2.972929	-2.437210
H	4.576574	3.363930	-0.115444
H	4.232338	1.633128	-0.254098
H	3.055182	1.992562	-3.609956
H	3.353116	0.827950	-2.312580
H	-2.376942	2.313189	0.490617

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	1.719928
O2	C13	1.386691
O2	C23	1.340207
O3	C21	1.412554
O3	C22	1.411983
O4	C24	1.370080
O4	C25	1.354122
O5	C24	1.211596
N6	C20	1.460317
N6	C19	1.458552
N6	C24	1.334457
N7	N8	1.313841
N7	C23	1.311300
N8	C27	1.305932
C9	C11	1.500146
C9	C10	1.497573
C9	C12	1.489396
C9	H28	1.085730
C10	C11	1.496279
C10	H29	1.082818
C10	H30	1.082007
C11	H32	1.082877
C11	H31	1.082002
C12	C14	1.393281
C12	C13	1.392100
C13	C15	1.392029
C14	C16	1.384829
C14	H33	1.082558
C15	C18	1.498116
C15	C17	1.390169
C16	C17	1.387651
C16	H34	1.081919
C17	H35	1.083017
C18	H38	1.091419
C18	H36	1.091201
C18	H37	1.088585
C19	C21	1.514246
C19	H39	1.094417
C19	H40	1.087118
C20	C22	1.516340
C20	H42	1.094232
C20	H41	1.086714
C21	H44	1.098283
C21	H43	1.090293
C22	H46	1.097046
C22	H45	1.090353
C23	C25	1.407002
C25	C26	1.367029
C26	C27	1.391616
C26	H47	1.081402

Solvation input


CPCM Dielectric	-0.04341948Eh
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	-1661.49539739	Eh
Nuclear Repulsion	2818.97395960	Eh
Electronic Energy	-4480.46935699	Eh
One Electron Energy	-7877.55267794	Eh
Two Electron Energy	3397.08332095	Eh
Potential Energy	-3317.25731593	Eh
Kinetic Energy	1655.76191854	Eh
Virial Ratio	2.00346274
Dispersion correction	-0.030600313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.72481	-33.01028	2.71452
y	-5.55405	7.17512	1.62107
z	-9.46619	7.74863	-1.71756
μ [Debye]			9.14570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49539739	Eh
CPCM Dielectric	-0.04341948	Eh
Nuclear Repulsion	2818.9739596	Eh
Dispersion correction	-0.030600313	Eh

Report data

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