Pyrimidifen_CONF302_water

Title:	Pyrimidifen_CONF302_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345612
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_CONF302_water
Cl	0.666487	-1.736327	1.665038
O	3.133460	2.270569	-0.199673
O	-4.276130	0.151380	0.608224
N	3.002781	-0.658805	0.116356
N	2.128580	-1.136140	-1.959292
N	-0.005308	-2.131006	-2.216242
C	-1.001241	1.954425	0.180944
C	-0.179379	1.918162	1.314686
C	1.216669	2.000259	1.181601
C	-2.498609	1.824653	0.260185
C	1.775167	2.125963	-0.091243
C	-0.407447	2.066080	-1.073148
C	-2.897667	0.356066	0.392621
C	0.963866	2.158703	-1.218920
C	-0.746606	1.769172	2.697542
C	2.082776	1.931246	2.405482
C	3.822702	1.387783	-1.073808
C	4.142681	0.055736	-0.416445
C	-5.079652	0.364205	-0.536827
C	1.999176	-1.138197	-0.630913
C	0.826733	-1.678675	-0.057858
C	-0.156517	-2.179541	-0.882636
C	-1.389674	-2.848080	-0.361848
C	-6.494607	-0.068300	-0.233173
C	-1.136587	-4.324931	-0.062508
C	1.122698	-1.619199	-2.664268
H	-2.938366	2.249876	-0.644571
H	-2.906963	2.391380	1.099938
H	-1.035070	2.094643	-1.956090
H	-2.382936	-0.087995	1.248832
H	-2.561659	-0.186648	-0.501774
H	1.392339	2.271836	-2.206775
H	-1.832852	1.798118	2.718989
H	-0.439785	0.821763	3.146633
H	-0.389675	2.558271	3.362299
H	1.897986	2.774719	3.074391
H	1.876015	1.027085	2.982076
H	3.143167	1.932189	2.168848
H	3.273902	1.238997	-2.004295
H	4.765246	1.874072	-1.328997
H	4.822472	0.211684	0.419586
H	4.675453	-0.560440	-1.142953
H	2.835774	-0.555076	1.104161
H	-4.683701	-0.208150	-1.386358
H	-5.072893	1.419242	-0.835049
H	-2.171341	-2.757677	-1.116151
H	-1.752318	-2.350533	0.537216
H	-7.123369	0.092091	-1.108855
H	-6.544170	-1.127141	0.023880
H	-6.921016	0.506288	0.590196
H	-0.794037	-4.857342	-0.949772
H	-0.387262	-4.454613	0.718416
H	-2.055343	-4.802252	0.277317
H	1.243965	-1.589467	-3.741319

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	1.731292
O2	C11	1.370266
O2	C17	1.420731
O3	C13	1.410156
O3	C19	1.414950
N4	C20	1.339944
N4	C18	1.447003
N4	H43	1.007179
N5	C20	1.334669
N5	C26	1.319900
N6	C26	1.317221
N6	C22	1.343028
C7	C10	1.505068
C7	C12	1.392051
C7	C8	1.400765
C8	C9	1.404778
C8	C15	1.502077
C9	C11	1.395655
C9	C16	1.500929
C10	C13	1.527591
C10	H28	1.092299
C10	H27	1.092147
C11	C14	1.389581
C12	H29	1.083657
C12	C14	1.382146
C13	H30	1.093268
C13	H31	1.098809
C14	H32	1.082703
C15	H35	1.091778
C15	H34	1.092431
C15	H33	1.086843
C16	H37	1.092116
C16	H36	1.092261
C16	H38	1.086474
C17	H39	1.090470
C17	H40	1.090866
C17	C18	1.519494
C18	H41	1.088753
C18	H42	1.091482
C19	H45	1.096396
C19	C24	1.510418
C19	H44	1.098212
C20	C21	1.412491
C21	C22	1.377645
C22	C23	1.496276
C23	H46	1.090022
C23	H47	1.089670
C23	C25	1.527988
C24	H49	1.090723
C24	H48	1.089902
C24	H50	1.090831
C25	H52	1.090022
C25	H53	1.089692
C25	H51	1.089972
C26	H54	1.084264

Solvation input


CPCM Dielectric	-0.03166214Eh
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	-1554.02744041	Eh
Nuclear Repulsion	2731.22226938	Eh
Electronic Energy	-4285.24970979	Eh
One Electron Energy	-7554.55450604	Eh
Two Electron Energy	3269.30479625	Eh
Potential Energy	-3102.43749952	Eh
Kinetic Energy	1548.41005911	Eh
Virial Ratio	2.00362784
Dispersion correction	-0.034468269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.01064	22.78866	0.77802
y	4.18293	-4.10075	0.08218
z	1.82971	-1.41750	0.41221
μ [Debye]			2.24771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02744041	Eh
Final Single Point Energy	-1554.06190867
CPCM Dielectric	-0.03166214	Eh
Nuclear Repulsion	2731.22226938	Eh
Dispersion correction	-0.034468269	Eh

Report data

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