Pyrimidifen_CONF71_water

Title:	Pyrimidifen_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345555
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H28ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Pyrimidifen_CONF71_water
Cl	2.928842	-2.898109	-0.534183
O	2.572737	1.617506	0.140250
O	-3.632575	0.988839	0.829988
N	2.428815	-0.841881	1.589536
N	0.126530	-0.896773	1.398900
N	-0.967919	-2.307938	-0.155364
C	-1.447291	2.405054	-0.578453
C	-0.686897	1.640681	-1.476422
C	0.660766	1.361413	-1.205754
C	-2.908666	2.697297	-0.788538
C	1.249244	1.878861	-0.046914
C	-0.829389	2.890867	0.568392
C	-3.810695	1.509143	-0.468211
C	0.505708	2.646159	0.838812
C	-1.285912	1.096686	-2.743687
C	1.457136	0.517071	-2.158641
C	3.093496	1.528884	1.455572
C	2.463583	0.422359	2.290107
C	-4.159713	1.790549	1.868717
C	1.323318	-1.330307	0.998600
C	1.384776	-2.323474	-0.001149
C	0.215846	-2.791900	-0.562555
C	0.196212	-3.810678	-1.659851
C	-3.960335	1.073753	3.182675
C	0.448685	-3.183252	-3.029755
C	-0.933886	-1.391216	0.793289
H	-3.116476	2.993361	-1.819728
H	-3.194218	3.555960	-0.176427
H	-1.403877	3.487451	1.267456
H	-3.596813	0.685964	-1.153726
H	-4.858205	1.797842	-0.628504
H	0.948980	3.057550	1.736472
H	-2.255955	1.531719	-2.970099
H	-0.641209	1.287470	-3.602748
H	-1.423612	0.013829	-2.692553
H	1.755593	1.084854	-3.044349
H	2.364680	0.119745	-1.710985
H	0.874330	-0.332077	-2.514534
H	4.156620	1.328743	1.317305
H	3.014544	2.476599	1.997305
H	1.455175	0.676502	2.603949
H	3.059299	0.322955	3.199522
H	3.313843	-1.151076	1.215762
H	-5.227741	1.977991	1.695010
H	-3.667765	2.769740	1.904797
H	-0.783358	-4.288738	-1.656380
H	0.934349	-4.591755	-1.470949
H	-4.364033	1.676340	3.996427
H	-4.471214	0.110186	3.196547
H	-2.901948	0.905532	3.387611
H	-0.289392	-2.412053	-3.253664
H	1.438457	-2.731764	-3.094491
H	0.380487	-3.943297	-3.808099
H	-1.890765	-1.003577	1.123131

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	C21	1.731609
O2	C11	1.361973
O2	C17	1.417433
O3	C13	1.409881
O3	C19	1.414062
N4	H43	1.009249
N4	C20	1.345321
N4	C18	1.445791
N5	C20	1.334351
N5	C26	1.317468
N6	C26	1.319651
N6	C22	1.342134
C7	C8	1.403144
C7	C10	1.505044
C7	C12	1.390349
C8	C15	1.503566
C8	C9	1.402657
C9	C16	1.501703
C9	C11	1.398917
C10	C13	1.525771
C10	H28	1.092484
C10	H27	1.092791
C11	C14	1.387841
C12	H29	1.083808
C12	C14	1.384013
C13	H31	1.098325
C13	H30	1.092383
C14	H32	1.082371
C15	H35	1.092774
C15	H34	1.090883
C15	H33	1.086968
C16	H36	1.093587
C16	H38	1.089667
C16	H37	1.087152
C17	H39	1.090599
C17	C18	1.522379
C17	H40	1.094473
C18	H42	1.091693
C18	H41	1.086265
C19	H45	1.096417
C19	H44	1.098177
C19	C24	1.509978
C20	C21	1.410552
C21	C22	1.378766
C22	C23	1.497449
C23	H47	1.091151
C23	C25	1.527757
C23	H46	1.090005
C24	H50	1.091091
C24	H49	1.090711
C24	H48	1.090080
C25	H53	1.090018
C25	H52	1.089808
C25	H51	1.090707
C26	H54	1.083825

Solvation input


CPCM Dielectric	-0.03706263Eh
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	-1554.02794896	Eh
Nuclear Repulsion	2738.07012196	Eh
Electronic Energy	-4292.09807092	Eh
One Electron Energy	-7570.05943103	Eh
Two Electron Energy	3277.96136011	Eh
Potential Energy	-3102.43314765	Eh
Kinetic Energy	1548.40519868	Eh
Virial Ratio	2.00363132
Dispersion correction	-0.035055084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.34496	24.16983	0.82487
y	14.77882	-13.84886	0.92996
z	-3.80723	4.10399	0.29676
μ [Debye]			3.24844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02794896	Eh
Final Single Point Energy	-1554.06300405
CPCM Dielectric	-0.03706263	Eh
Nuclear Repulsion	2738.07012196	Eh
Dispersion correction	-0.035055084	Eh

Report data

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