Pyrimidifen_CONF472_water

Title:	Pyrimidifen_CONF472_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345571
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_CONF472_water
Cl	1.671327	-1.676105	2.020436
O	2.289302	2.291355	-0.775589
O	-4.027664	1.550809	-0.406160
N	3.319440	-0.371963	-0.127538
N	2.240758	-1.412979	-1.878902
N	0.325646	-2.761278	-1.533668
C	-1.341675	0.581032	0.351068
C	-0.475379	1.114957	1.313359
C	0.761492	1.662655	0.931336
C	-2.660387	-0.055583	0.706666
C	1.098630	1.710886	-0.422314
C	-0.975495	0.654846	-0.989816
C	-3.792748	0.948379	0.845662
C	0.221323	1.222848	-1.383515
C	-0.812417	1.089302	2.777461
C	1.708916	2.167354	1.981125
C	3.132068	1.591348	-1.681130
C	4.016213	0.566848	-0.983744
C	-5.020925	2.553286	-0.362707
C	2.353840	-1.197058	-0.566748
C	1.468109	-1.850062	0.311775
C	0.433583	-2.601098	-0.208437
C	-0.589573	-3.245008	0.679322
C	-5.258957	3.074910	-1.760097
C	-1.782230	-3.843084	-0.043927
C	1.243148	-2.176684	-2.278585
H	-2.591330	-0.620781	1.637424
H	-2.930356	-0.783859	-0.062513
H	-1.637818	0.251729	-1.746343
H	-3.536865	1.707069	1.598439
H	-4.697599	0.437958	1.203142
H	0.462564	1.279462	-2.437016
H	-1.838277	0.790203	2.973877
H	-0.163644	0.396293	3.318621
H	-0.672154	2.069785	3.235374
H	1.854366	1.426542	2.768878
H	2.688035	2.410192	1.576915
H	1.326717	3.068194	2.467269
H	2.557468	1.127148	-2.482626
H	3.780465	2.337341	-2.142952
H	4.739180	1.074956	-0.347836
H	4.589647	0.040879	-1.748647
H	3.284309	-0.117930	0.847137
H	-4.708642	3.371830	0.299706
H	-5.954403	2.149862	0.052091
H	-0.935970	-2.503908	1.404493
H	-0.091705	-4.016130	1.275611
H	-6.019706	3.855076	-1.737868
H	-4.352845	3.506665	-2.186991
H	-5.611430	2.286315	-2.426059
H	-1.495852	-4.649415	-0.716874
H	-2.478892	-4.254537	0.686291
H	-2.319985	-3.095026	-0.626420
H	1.169629	-2.337848	-3.348552

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	1.729474
O2	C11	1.370929
O2	C17	1.421362
O3	C19	1.411884
O3	C13	1.408959
N4	C20	1.343901
N4	H43	1.007848
N4	C18	1.449120
N5	C20	1.334600
N5	C26	1.318415
N6	C26	1.318507
N6	C22	1.339233
C7	C10	1.506894
C7	C12	1.391943
C7	C8	1.400553
C8	C15	1.502614
C8	C9	1.405619
C9	C11	1.395835
C9	C16	1.501463
C10	H27	1.091113
C10	H28	1.093117
C10	C13	1.519704
C11	C14	1.389876
C12	H29	1.083286
C12	C14	1.382027
C13	H30	1.098981
C13	H31	1.098671
C14	H32	1.082251
C15	H34	1.092713
C15	H33	1.086475
C15	H35	1.091194
C16	H37	1.086752
C16	H36	1.091106
C16	H38	1.092669
C17	H39	1.089974
C17	H40	1.090965
C17	C18	1.522386
C18	H41	1.088685
C18	H42	1.091122
C19	H45	1.098267
C19	C24	1.510447
C19	H44	1.098329
C20	C21	1.408097
C21	C22	1.380188
C22	C23	1.499861
C23	H46	1.093203
C23	C25	1.517635
C23	H47	1.094560
C24	H48	1.089905
C24	H50	1.090699
C24	H49	1.090729
C25	H53	1.089986
C25	H51	1.088595
C25	H52	1.089885
C26	H54	1.084531

Solvation input


CPCM Dielectric	-0.03343899Eh
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	-1554.02630293	Eh
Nuclear Repulsion	2747.64616878	Eh
Electronic Energy	-4301.67247170	Eh
One Electron Energy	-7588.45254805	Eh
Two Electron Energy	3286.78007635	Eh
Potential Energy	-3102.43416152	Eh
Kinetic Energy	1548.40785859	Eh
Virial Ratio	2.00362853
Dispersion correction	-0.035375198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.08283	27.27761	0.19478
y	12.97165	-12.49702	0.47463
z	0.57182	0.93025	1.50207
μ [Debye]			4.03453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02630293	Eh
Final Single Point Energy	-1554.06167812
CPCM Dielectric	-0.03343899	Eh
Nuclear Repulsion	2747.64616878	Eh
Dispersion correction	-0.035375198	Eh

Report data

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