Pyrimidifen_CONF118_water

Title:	Pyrimidifen_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345678
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_CONF118_water
Cl	0.631622	-2.217884	-2.124464
O	2.401815	2.132023	-0.156704
O	-3.942600	1.727260	-0.661925
N	3.035703	-0.554556	-1.443676
N	2.989158	-1.041231	0.816983
N	1.249945	-2.329105	1.775913
C	-1.409726	0.485092	0.198806
C	-0.648676	0.807238	1.330664
C	0.638780	1.350336	1.192530
C	-2.782279	-0.131681	0.282838
C	1.149609	1.592024	-0.088136
C	-0.876521	0.758803	-1.055129
C	-3.893203	0.887709	0.469055
C	0.381533	1.311544	-1.210767
C	-1.166798	0.565537	2.721681
C	1.445211	1.670396	2.419867
C	3.224708	1.926394	-1.294135
C	3.926235	0.577395	-1.299432
C	-4.917721	2.742381	-0.554772
C	2.448727	-1.166720	-0.396441
C	1.295922	-1.960284	-0.548714
C	0.690796	-2.495302	0.570639
C	-0.596241	-3.259678	0.473724
C	-4.920804	3.561758	-1.824012
C	-1.270235	-3.548493	1.802430
C	2.366119	-1.627654	1.819125
H	-2.846178	-0.853994	1.098350
H	-2.978527	-0.699219	-0.630085
H	-1.449730	0.514616	-1.940974
H	-3.719575	1.477536	1.379234
H	-4.851167	0.368311	0.605005
H	0.748338	1.496672	-2.210932
H	-0.577525	-0.195595	3.238458
H	-1.106325	1.470082	3.329407
H	-2.202331	0.238143	2.738952
H	1.435867	0.843473	3.130937
H	2.484518	1.891515	2.195266
H	1.036731	2.537426	2.945556
H	2.681524	2.079943	-2.229372
H	3.989529	2.702689	-1.246133
H	4.520492	0.454095	-0.397919
H	4.620872	0.577562	-2.140361
H	2.516051	-0.570369	-2.309058
H	-4.706902	3.384700	0.310390
H	-5.910245	2.303596	-0.386595
H	-0.402523	-4.195599	-0.059548
H	-1.282464	-2.702602	-0.168667
H	-3.951132	4.027415	-2.001818
H	-5.173888	2.952266	-2.691706
H	-5.662191	4.356420	-1.748756
H	-1.483508	-2.632577	2.353952
H	-2.218091	-4.055547	1.625785
H	-0.666340	-4.190471	2.440761
H	2.828478	-1.518653	2.794095

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	1.729347
O2	C11	1.365401
O2	C17	1.418868
O3	C19	1.411670
O3	C13	1.409398
N4	C20	1.347586
N4	C18	1.447469
N4	H43	1.009542
N5	C20	1.334245
N5	C26	1.317709
N6	C26	1.318994
N6	C22	1.339012
C7	C10	1.507107
C7	C8	1.401456
C7	C12	1.389812
C8	C15	1.503928
C8	C9	1.404129
C9	C11	1.399809
C9	C16	1.503039
C10	H28	1.092722
C10	H27	1.091274
C10	C13	1.519205
C11	C14	1.388852
C12	H29	1.083013
C12	C14	1.382912
C13	H30	1.098394
C13	H31	1.098158
C14	H32	1.081272
C15	H33	1.092531
C15	H34	1.091416
C15	H35	1.086192
C16	H36	1.090646
C16	H37	1.086047
C16	H38	1.093136
C17	H39	1.092380
C17	H40	1.090820
C17	C18	1.520515
C18	H42	1.090726
C18	H41	1.086770
C19	H45	1.098144
C19	H44	1.097963
C19	C24	1.510748
C20	C21	1.407796
C21	C22	1.380352
C22	C23	1.500042
C23	H47	1.092658
C23	C25	1.517611
C23	H46	1.094465
C24	H48	1.090282
C24	H50	1.089406
C24	H49	1.090149
C25	H51	1.090213
C25	H53	1.088252
C25	H52	1.089375
C26	H54	1.084538

Solvation input


CPCM Dielectric	-0.03574576Eh
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	-1554.02665695	Eh
Nuclear Repulsion	2752.83422743	Eh
Electronic Energy	-4306.86088438	Eh
One Electron Energy	-7599.22010861	Eh
Two Electron Energy	3292.35922422	Eh
Potential Energy	-3102.44094858	Eh
Kinetic Energy	1548.41429163	Eh
Virial Ratio	2.00362459
Dispersion correction	-0.035759346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.71606	24.25234	-0.46373
y	15.06178	-14.65614	0.40564
z	12.38508	-13.33396	-0.94888
μ [Debye]			2.87568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02665695	Eh
Final Single Point Energy	-1554.0624163
CPCM Dielectric	-0.03574576	Eh
Nuclear Repulsion	2752.83422743	Eh
Dispersion correction	-0.035759346	Eh

Report data

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