Pyrimidifen_CONF471_water

Title:	Pyrimidifen_CONF471_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345572
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_CONF471_water
Cl	1.169032	-0.477914	-2.737222
O	2.416827	1.719254	1.468275
O	-3.907269	0.872155	1.790500
N	3.241845	-0.228477	-0.572524
N	2.513447	-2.061664	0.622592
N	0.540137	-3.228101	0.028006
C	-1.389652	0.525400	0.261756
C	-0.697325	1.518709	-0.442016
C	0.597796	1.895195	-0.049100
C	-2.762245	0.050637	-0.139403
C	1.171623	1.300298	1.075701
C	-0.788614	-0.039893	1.382569
C	-3.885172	0.932552	0.380248
C	0.471300	0.344500	1.801490
C	-1.287261	2.183008	-1.653925
C	1.355352	2.911584	-0.853480
C	3.399124	0.730223	1.742109
C	4.110045	0.242251	0.486346
C	-4.858123	1.735897	2.383778
C	2.367759	-1.238094	-0.417620
C	1.311474	-1.461103	-1.322046
C	0.387191	-2.449357	-1.050828
C	-0.801398	-2.672469	-1.938208
C	-4.394777	3.178147	2.460858
C	-1.846399	-3.624771	-1.386670
C	1.598113	-2.997991	0.780324
H	-2.914211	-0.967442	0.229343
H	-2.859299	-0.011045	-1.224990
H	-1.316003	-0.805714	1.938597
H	-4.843397	0.585743	-0.030028
H	-3.742702	1.961612	0.028201
H	0.899586	-0.105242	2.687951
H	-1.201606	3.268987	-1.594920
H	-0.764028	1.877290	-2.563386
H	-2.339553	1.954253	-1.797535
H	0.922000	3.909201	-0.749584
H	2.398716	2.981383	-0.557585
H	1.331576	2.669751	-1.917044
H	4.141678	1.199910	2.388765
H	2.977176	-0.108892	2.295741
H	4.814369	-0.536793	0.782453
H	4.700627	1.049788	0.057074
H	3.017131	0.453312	-1.280020
H	-5.032892	1.353791	3.391762
H	-5.815743	1.675950	1.850855
H	-0.442176	-3.033726	-2.907135
H	-1.264888	-1.705033	-2.148561
H	-5.143644	3.776786	2.980536
H	-3.458879	3.261979	3.014981
H	-4.248796	3.622369	1.475622
H	-2.673390	-3.702719	-2.092086
H	-1.451098	-4.626844	-1.229682
H	-2.255268	-3.272908	-0.439433
H	1.734498	-3.655158	1.632193

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	1.729067
O2	C17	1.420590
O2	C11	1.371193
O3	C19	1.414974
O3	C13	1.411718
N4	C18	1.447951
N4	C20	1.344376
N4	H43	1.007910
N5	C26	1.318872
N5	C20	1.334741
N6	C26	1.318426
N6	C22	1.339297
C7	C8	1.400455
C7	C12	1.391770
C7	C10	1.506765
C8	C9	1.404800
C8	C15	1.502678
C9	C16	1.501321
C9	C11	1.395836
C10	H27	1.093413
C10	H28	1.091661
C10	C13	1.519466
C11	C14	1.389522
C12	H29	1.083415
C12	C14	1.382258
C13	H31	1.096904
C13	H30	1.098544
C14	H32	1.082363
C15	H33	1.090949
C15	H34	1.092866
C15	H35	1.086403
C16	H37	1.086754
C16	H38	1.090971
C16	H36	1.092624
C17	C18	1.523308
C17	H39	1.090943
C17	H40	1.090258
C18	H42	1.088659
C18	H41	1.091174
C19	C24	1.516811
C19	H45	1.097559
C19	H44	1.092054
C20	C21	1.408353
C21	C22	1.380038
C22	C23	1.499989
C23	H47	1.093162
C23	C25	1.517597
C23	H46	1.094699
C24	H50	1.090566
C24	H49	1.090864
C24	H48	1.090521
C25	H53	1.090064
C25	H52	1.088604
C25	H51	1.089771
C26	H54	1.084505

Solvation input


CPCM Dielectric	-0.03384180Eh
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	-1554.02450267	Eh
Nuclear Repulsion	2754.93488787	Eh
Electronic Energy	-4308.95939054	Eh
One Electron Energy	-7602.95447873	Eh
Two Electron Energy	3293.99508819	Eh
Potential Energy	-3102.43129832	Eh
Kinetic Energy	1548.40679565	Eh
Virial Ratio	2.00362806
Dispersion correction	-0.035782034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.47219	25.40457	-0.06762
y	13.09642	-11.88412	1.21229
z	7.51808	-8.68957	-1.17149
μ [Debye]			4.28850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02450267	Eh
Final Single Point Energy	-1554.0602847
CPCM Dielectric	-0.0338418	Eh
Nuclear Repulsion	2754.93488787	Eh
Dispersion correction	-0.035782034	Eh

Report data

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