Pyrimidifen_CONF146_water

Title:	Pyrimidifen_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345667
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_CONF146_water
Cl	0.442895	-1.858519	1.659598
O	3.067320	1.820486	-0.432682
O	-4.293498	0.683548	1.733804
N	3.090146	-0.940103	0.571275
N	2.504321	-1.205107	-1.646311
N	0.336554	-1.895075	-2.293328
C	-0.921382	1.937557	0.764470
C	-0.568386	1.944240	-0.591392
C	0.780518	1.894112	-0.977338
C	-2.346407	1.973669	1.250463
C	1.776276	1.828372	0.005487
C	0.094213	1.865762	1.709259
C	-2.980993	0.592208	1.221999
C	1.427926	1.810421	1.350670
C	-1.612655	1.988879	-1.670573
C	1.133784	1.930066	-2.438193
C	4.111328	1.320845	0.385217
C	4.284004	-0.186422	0.260338
C	-4.882571	-0.562097	2.050664
C	2.169753	-1.264394	-0.355892
C	0.874546	-1.699455	-0.008829
C	-0.030480	-1.994508	-1.009262
C	-1.428032	-2.447390	-0.708803
C	-5.226059	-1.412185	0.842521
C	-2.387529	-2.350752	-1.880937
C	1.576455	-1.515321	-2.528045
H	-2.951576	2.668555	0.663645
H	-2.358842	2.342794	2.278526
H	-0.161994	1.854511	2.761920
H	-2.377222	-0.097984	1.828284
H	-2.978816	0.199594	0.196694
H	2.171424	1.758083	2.133348
H	-2.613484	2.157279	-1.281759
H	-1.408943	2.779175	-2.394636
H	-1.640315	1.051417	-2.231871
H	0.899146	2.904031	-2.875088
H	2.186633	1.739791	-2.622316
H	0.565861	1.191772	-3.005442
H	5.026555	1.798447	0.033293
H	3.990221	1.611502	1.429605
H	5.078107	-0.486367	0.944906
H	4.612937	-0.447155	-0.741602
H	2.763595	-0.867811	1.523044
H	-5.792897	-0.331251	2.607527
H	-4.227253	-1.128065	2.726135
H	-1.819651	-1.873087	0.132583
H	-1.377206	-3.481579	-0.352305
H	-5.872890	-0.875001	0.147422
H	-4.338158	-1.740576	0.300819
H	-5.757473	-2.307399	1.167717
H	-2.074129	-2.963927	-2.723047
H	-3.375459	-2.690933	-1.573457
H	-2.486493	-1.323414	-2.233598
H	1.872202	-1.451674	-3.569592

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	1.730686
O2	C11	1.363396
O2	C17	1.417234
O3	C13	1.411721
O3	C19	1.413874
N4	C20	1.346078
N4	C18	1.445688
N4	H43	1.008824
N5	C20	1.334403
N5	C26	1.317051
N6	C26	1.317824
N6	C22	1.339189
C7	C10	1.506051
C7	C8	1.401076
C7	C12	1.388961
C8	C15	1.502372
C8	C9	1.403926
C9	C11	1.400643
C9	C16	1.503392
C10	H27	1.092452
C10	H28	1.092393
C10	C13	1.520508
C11	C14	1.389672
C12	H29	1.083450
C12	C14	1.382186
C13	H30	1.099312
C13	H31	1.097907
C14	H32	1.080793
C15	H34	1.091024
C15	H35	1.093003
C15	H33	1.086827
C16	H38	1.090590
C16	H36	1.092950
C16	H37	1.085632
C17	H39	1.090685
C17	H40	1.090823
C17	C18	1.522257
C18	H41	1.090504
C18	H42	1.086307
C19	H44	1.091824
C19	H45	1.098191
C19	C24	1.516655
C20	C21	1.409713
C21	C22	1.380940
C22	C23	1.499510
C23	H46	1.091384
C23	H47	1.095089
C23	C25	1.517851
C24	H48	1.090926
C24	H50	1.090670
C24	H49	1.090711
C25	H51	1.087820
C25	H53	1.090682
C25	H52	1.089161
C26	H54	1.084591

Solvation input


CPCM Dielectric	-0.03446726Eh
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	-1554.02597917	Eh
Nuclear Repulsion	2760.39900319	Eh
Electronic Energy	-4314.42498236	Eh
One Electron Energy	-7613.15948948	Eh
Two Electron Energy	3298.73450713	Eh
Potential Energy	-3102.44094087	Eh
Kinetic Energy	1548.41496170	Eh
Virial Ratio	2.00362372
Dispersion correction	-0.036176190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.81897	24.67148	0.85251
y	5.20350	-5.71761	-0.51410
z	-6.64671	8.03311	1.38640
μ [Debye]			4.33835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02597917	Eh
Final Single Point Energy	-1554.06215536
CPCM Dielectric	-0.03446726	Eh
Nuclear Repulsion	2760.39900319	Eh
Dispersion correction	-0.036176190	Eh

Report data

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