Pyrimidifen_CONF285_water

Title:	Pyrimidifen_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345618
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_CONF285_water
Cl	1.226082	-1.810386	1.892821
O	2.183080	2.235114	-0.726762
O	-4.082613	1.833614	-0.583411
N	3.088775	-0.479338	-0.058573
N	2.167166	-1.459568	-1.927373
N	0.213199	-2.790558	-1.805839
C	-1.534690	0.578412	0.173838
C	-0.707901	1.070010	1.191323
C	0.555139	1.604742	0.885607
C	-2.903167	0.010280	0.440328
C	0.965306	1.670334	-0.446830
C	-1.095132	0.667842	-1.143908
C	-3.956271	1.095892	0.616215
C	0.133636	1.214611	-1.462779
C	-1.120619	1.031245	2.634997
C	1.449727	2.074900	1.995577
C	3.069168	1.519712	-1.576578
C	3.872727	0.463335	-0.830701
C	-4.251898	3.228037	-0.416702
C	2.157329	-1.278473	-0.606142
C	1.182262	-1.940594	0.168500
C	0.199048	-2.665499	-0.469279
C	-0.900009	-3.363593	0.267253
C	-2.959959	3.951582	-0.087551
C	-0.469914	-4.758244	0.718117
C	1.202205	-2.197492	-2.442749
H	-2.912981	-0.623596	1.329354
H	-3.194765	-0.637816	-0.390137
H	-1.727784	0.297746	-1.941626
H	-3.678899	1.744212	1.454429
H	-4.919040	0.638357	0.876108
H	0.434770	1.282659	-2.500189
H	-2.107088	0.602513	2.787854
H	-0.419069	0.443168	3.230503
H	-1.133549	2.032771	3.070195
H	1.616595	1.282286	2.728022
H	2.423659	2.398747	1.639655
H	1.006502	2.911670	2.539982
H	2.540836	1.079589	-2.422555
H	3.769122	2.251721	-1.981875
H	4.551149	0.943015	-0.126962
H	4.495087	-0.060186	-1.558017
H	2.963007	-0.241216	0.912914
H	-5.008766	3.440625	0.348279
H	-4.648921	3.601051	-1.363177
H	-1.757620	-3.444330	-0.401038
H	-1.219630	-2.777454	1.130033
H	-3.144313	5.025362	-0.032857
H	-2.546127	3.641778	0.873639
H	-2.202892	3.781091	-0.854569
H	-0.176262	-5.373846	-0.132076
H	0.371923	-4.716022	1.409407
H	-1.291702	-5.262486	1.226052
H	1.231747	-2.330840	-3.518460

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	1.729785
O2	C11	1.371245
O2	C17	1.420964
O3	C19	1.414519
O3	C13	1.413966
N4	C20	1.343890
N4	H43	1.008120
N4	C18	1.448929
N5	C20	1.333620
N5	C26	1.319581
N6	C26	1.317389
N6	C22	1.342473
C7	C12	1.392000
C7	C10	1.505497
C7	C8	1.400187
C8	C15	1.502010
C8	C9	1.405230
C9	C11	1.395682
C9	C16	1.501123
C10	H28	1.093037
C10	H27	1.091908
C10	C13	1.522668
C11	C14	1.389788
C12	H29	1.083316
C12	C14	1.382210
C13	H30	1.095380
C13	H31	1.097181
C14	H32	1.082373
C15	H35	1.092071
C15	H34	1.092078
C15	H33	1.086415
C16	H37	1.086324
C16	H36	1.092043
C16	H38	1.092250
C17	H39	1.090193
C17	H40	1.090889
C17	C18	1.522489
C18	H41	1.088852
C18	H42	1.091052
C19	H44	1.096922
C19	H45	1.092054
C19	C24	1.516893
C20	C21	1.410401
C21	C22	1.378027
C22	C23	1.495908
C23	C25	1.527518
C23	H46	1.090242
C23	H47	1.090920
C24	H48	1.090863
C24	H50	1.091116
C24	H49	1.091385
C25	H51	1.089966
C25	H53	1.089768
C25	H52	1.090117
C26	H54	1.084347

Solvation input


CPCM Dielectric	-0.03318292Eh
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	-1554.02422940	Eh
Nuclear Repulsion	2777.40971710	Eh
Electronic Energy	-4331.43394651	Eh
One Electron Energy	-7647.72941891	Eh
Two Electron Energy	3316.29547240	Eh
Potential Energy	-3102.43589793	Eh
Kinetic Energy	1548.41166852	Eh
Virial Ratio	2.00362472
Dispersion correction	-0.037127072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.05394	18.59518	0.54125
y	14.02307	-13.40001	0.62306
z	5.45293	-3.75672	1.69621
μ [Debye]			4.79469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0242294	Eh
Final Single Point Energy	-1554.06135648
CPCM Dielectric	-0.03318292	Eh
Nuclear Repulsion	2777.4097171	Eh
Dispersion correction	-0.037127072	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License