Pyrimidifen_CONF325_water

Title:	Pyrimidifen_CONF325_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345607
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_CONF325_water
Cl	0.576629	-2.105226	1.560612
O	3.165465	2.051624	0.050995
O	-4.275340	0.362021	1.892437
N	3.138390	-0.988557	0.462980
N	2.396949	-0.875006	-1.724370
N	0.180439	-1.460113	-2.317944
C	-0.947735	1.488345	0.441997
C	-0.379399	1.901574	-0.773823
C	1.005116	2.077800	-0.895855
C	-2.429467	1.213806	0.533468
C	1.822698	1.862820	0.220643
C	-0.107327	1.320261	1.535439
C	-2.887364	0.619860	1.858879
C	1.261073	1.511060	1.438254
C	-1.246868	2.124915	-1.981638
C	1.595049	2.490066	-2.215303
C	4.098256	1.282821	0.794357
C	4.284500	-0.128687	0.261298
C	-4.673361	-0.788352	1.169761
C	2.157892	-1.158952	-0.442290
C	0.892019	-1.662526	-0.082359
C	-0.090460	-1.777054	-1.045406
C	-1.469458	-2.253918	-0.698339
C	-6.131194	-1.065292	1.452462
C	-2.498817	-2.110844	-1.803346
C	1.403625	-1.038101	-2.574998
H	-2.705263	0.533845	-0.278147
H	-2.993773	2.135239	0.355120
H	-0.503101	1.019844	2.496019
H	-2.691375	1.320645	2.673731
H	-2.326324	-0.299291	2.079514
H	1.870441	1.361995	2.319344
H	-2.287509	2.299068	-1.718271
H	-0.916909	2.985782	-2.562461
H	-1.225037	1.262398	-2.653465
H	1.197130	1.891661	-3.035521
H	1.361037	3.532643	-2.444960
H	2.676616	2.393085	-2.238189
H	5.049611	1.808112	0.702261
H	3.855033	1.258291	1.859538
H	5.137507	-0.562379	0.785516
H	4.538706	-0.107571	-0.795458
H	2.875075	-1.117931	1.428399
H	-4.060979	-1.650369	1.466924
H	-4.527726	-0.650696	0.091870
H	-1.808575	-1.714631	0.189837
H	-1.401396	-3.301225	-0.386994
H	-6.304879	-1.260110	2.511404
H	-6.762816	-0.229989	1.147552
H	-6.452532	-1.944487	0.894206
H	-2.608196	-1.074138	-2.123274
H	-2.248732	-2.706189	-2.680145
H	-3.469165	-2.448879	-1.439797
H	1.623179	-0.803467	-3.610993

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	1.730551
O2	C11	1.366547
O2	C17	1.419065
O3	C13	1.412121
O3	C19	1.415641
N4	C20	1.345334
N4	C18	1.446935
N4	H43	1.009013
N5	C20	1.334729
N5	C26	1.317900
N6	C26	1.319225
N6	C22	1.339101
C7	C8	1.404273
C7	C10	1.509725
C7	C12	1.389300
C8	C9	1.401010
C8	C15	1.503729
C9	C11	1.400437
C9	C16	1.502973
C10	C13	1.522877
C10	H28	1.095120
C10	H27	1.094134
C11	C14	1.386266
C12	C14	1.385052
C12	H29	1.081481
C13	H31	1.099220
C13	H30	1.092472
C14	H32	1.081605
C15	H34	1.089642
C15	H35	1.093510
C15	H33	1.087486
C16	H38	1.086147
C16	H37	1.092918
C16	H36	1.090498
C17	H40	1.092872
C17	H39	1.090637
C17	C18	1.520261
C18	H41	1.091107
C18	H42	1.087106
C19	H45	1.096361
C19	H44	1.098358
C19	C24	1.510593
C20	C21	1.409103
C21	C22	1.380522
C22	C23	1.499830
C23	H47	1.094724
C23	C25	1.516935
C23	H46	1.093018
C24	H48	1.090632
C24	H50	1.089904
C24	H49	1.090710
C25	H52	1.088924
C25	H51	1.090448
C25	H53	1.089959
C26	H54	1.084686

Solvation input


CPCM Dielectric	-0.03468292Eh
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	-1554.02377722	Eh
Nuclear Repulsion	2774.44006445	Eh
Electronic Energy	-4328.46384167	Eh
One Electron Energy	-7640.99565221	Eh
Two Electron Energy	3312.53181054	Eh
Potential Energy	-3102.41618760	Eh
Kinetic Energy	1548.39241038	Eh
Virial Ratio	2.00363691
Dispersion correction	-0.037415667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.66629	25.57128	0.90499
y	7.03561	-7.70287	-0.66726
z	-6.58425	7.57588	0.99163
μ [Debye]			3.81063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02377722	Eh
Final Single Point Energy	-1554.06119288
CPCM Dielectric	-0.03468292	Eh
Nuclear Repulsion	2774.44006445	Eh
Dispersion correction	-0.037415667	Eh

Report data

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