Pyrimidifen_CONF560_water

Title:	Pyrimidifen_CONF560_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345559
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_CONF560_water
Cl	-0.618637	-1.163154	-1.715101
O	2.893545	1.674600	-0.037336
O	-3.472284	1.114680	-0.612820
N	2.303864	-0.514369	-1.823015
N	2.886252	-1.847054	-0.026176
N	1.289157	-3.173629	1.112990
C	-1.145807	2.213661	0.839602
C	-0.295269	1.527176	1.716851
C	1.059029	1.338430	1.397648
C	-2.597760	2.479600	1.144355
C	1.555957	1.825238	0.182062
C	-0.620063	2.672374	-0.361909
C	-3.523539	1.332442	0.778955
C	0.708802	2.486848	-0.699462
C	-0.789488	0.997978	3.033855
C	1.956530	0.636167	2.377591
C	3.424004	1.630681	-1.350998
C	3.558470	0.201580	-1.848821
C	-4.197659	-0.029045	-1.013608
C	1.949059	-1.362611	-0.843372
C	0.615322	-1.796130	-0.678329
C	0.319288	-2.711981	0.307837
C	-1.070279	-3.199764	0.569577
C	-4.217173	-0.109212	-2.521486
C	-1.805500	-2.266780	1.528864
C	2.501946	-2.704848	0.898885
H	-2.919156	3.373666	0.603746
H	-2.746665	2.703907	2.202086
H	-1.259142	3.211895	-1.050571
H	-4.548639	1.574248	1.091982
H	-3.233937	0.424107	1.323454
H	1.063845	2.885495	-1.639349
H	-0.465694	-0.030225	3.198420
H	-0.395848	1.584899	3.867986
H	-1.872884	1.006786	3.116150
H	2.997561	0.632832	2.069857
H	1.911053	1.109213	3.360537
H	1.654672	-0.403717	2.521443
H	2.840821	2.224681	-2.055559
H	4.417020	2.080666	-1.305829
H	4.287006	-0.344024	-1.255919
H	3.936860	0.234966	-2.871979
H	1.557463	-0.107803	-2.366829
H	-5.226529	0.017333	-0.632197
H	-3.744721	-0.935205	-0.588903
H	-1.005968	-4.197071	1.004881
H	-1.631894	-3.289636	-0.360529
H	-4.724925	0.750274	-2.960591
H	-3.210730	-0.159451	-2.939067
H	-4.750488	-1.006495	-2.834605
H	-2.820026	-2.622766	1.706415
H	-1.296826	-2.211609	2.491423
H	-1.871024	-1.256320	1.126241
H	3.283469	-3.073303	1.554120

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	1.731534
O2	C11	1.363807
O2	C17	1.417400
O3	C13	1.409640
O3	C19	1.412412
N4	C18	1.444744
N4	H43	1.009031
N4	C20	1.343541
N5	C26	1.318802
N5	C20	1.334476
N6	C26	1.317746
N6	C22	1.342399
C7	C10	1.507238
C7	C12	1.389407
C7	C8	1.401514
C8	C9	1.404151
C8	C15	1.502931
C9	C11	1.400560
C9	C16	1.502987
C10	H28	1.091458
C10	H27	1.093118
C10	C13	1.518735
C11	C14	1.390138
C12	H29	1.083402
C12	C14	1.383562
C13	H30	1.098766
C13	H31	1.097917
C14	H32	1.080908
C15	H33	1.090470
C15	H35	1.086553
C15	H34	1.093254
C16	H36	1.085568
C16	H37	1.091798
C16	H38	1.092323
C17	H40	1.091150
C17	H39	1.090571
C17	C18	1.519289
C18	H42	1.091396
C18	H41	1.086269
C19	H44	1.098271
C19	H45	1.098478
C19	C24	1.510134
C20	C21	1.412102
C21	C22	1.378021
C22	C23	1.495773
C23	H47	1.090223
C23	H46	1.090067
C23	C25	1.526840
C24	H50	1.089764
C24	H49	1.090791
C24	H48	1.090569
C25	H52	1.090098
C25	H53	1.089692
C25	H51	1.089731
C26	H54	1.084375

Solvation input


CPCM Dielectric	-0.03629291Eh
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	-1554.02890922	Eh
Nuclear Repulsion	2777.83478093	Eh
Electronic Energy	-4331.86369015	Eh
One Electron Energy	-7648.95832306	Eh
Two Electron Energy	3317.09463291	Eh
Potential Energy	-3102.43367927	Eh
Kinetic Energy	1548.40477005	Eh
Virial Ratio	2.00363222
Dispersion correction	-0.035881301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.23923	17.54307	-0.69616
y	6.01519	-5.49295	0.52224
z	10.64409	-11.44739	-0.80330
μ [Debye]			3.01036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02890922	Eh
Final Single Point Energy	-1554.06479052
CPCM Dielectric	-0.03629291	Eh
Nuclear Repulsion	2777.83478093	Eh
Dispersion correction	-0.035881301	Eh

Report data

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