Pyrimidifen_CONF145_water

Title:	Pyrimidifen_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345668
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_CONF145_water
Cl	2.801134	-2.811258	-0.648342
O	2.863082	1.607120	-0.766519
O	-4.658686	1.552502	1.009278
N	3.122353	-0.450518	1.179334
N	0.897416	-0.365495	1.799161
N	-0.713784	-1.844360	0.894517
C	-1.222425	2.266900	-0.359834
C	-0.729754	1.332898	-1.283469
C	0.650786	1.114058	-1.403689
C	-2.694557	2.492953	-0.139836
C	1.531927	1.846760	-0.600867
C	-0.314522	2.980333	0.414403
C	-3.281090	1.397132	0.749250
C	1.050561	2.787490	0.299473
C	-1.651912	0.532874	-2.159744
C	1.165833	0.108652	-2.393531
C	3.748762	1.777584	0.326685
C	3.404519	0.921512	1.540738
C	-5.499977	1.166558	-0.061203
C	1.867470	-0.931760	1.079029
C	1.550472	-2.039966	0.267892
C	0.238590	-2.455549	0.174763
C	-0.187215	-3.596011	-0.695530
C	-6.936504	1.212038	0.403838
C	-0.002439	-4.941576	0.002834
C	-0.322323	-0.844792	1.661445
H	-3.230362	2.543342	-1.090246
H	-2.841733	3.458188	0.349962
H	-0.682804	3.709892	1.126036
H	-2.777560	1.423231	1.719268
H	-3.083715	0.408851	0.311561
H	1.722984	3.370418	0.915466
H	-2.691277	0.839284	-2.072846
H	-1.375701	0.622281	-3.211895
H	-1.608880	-0.531440	-1.915720
H	1.087825	0.485926	-3.416549
H	2.206744	-0.150936	-2.224021
H	0.591143	-0.817245	-2.359198
H	4.724247	1.487373	-0.065171
H	3.826487	2.824519	0.637085
H	2.555334	1.318939	2.088236
H	4.260442	0.960513	2.216555
H	3.814035	-0.884068	0.585638
H	-5.243704	0.152225	-0.394936
H	-5.369688	1.827268	-0.926703
H	0.368002	-3.588493	-1.634396
H	-1.239023	-3.455092	-0.944489
H	-7.596648	0.919040	-0.412384
H	-7.109949	0.527583	1.234981
H	-7.224013	2.215798	0.718783
H	-0.576218	-4.987311	0.928424
H	-0.345035	-5.751380	-0.640883
H	1.043050	-5.130534	0.245787
H	-1.090899	-0.361267	2.254666

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	1.731627
O2	C17	1.417245
O2	C11	1.362660
O3	C13	1.410505
O3	C19	1.415151
N4	C20	1.347734
N4	H43	1.009388
N4	C18	1.446616
N5	C20	1.334260
N5	C26	1.317746
N6	C26	1.319302
N6	C22	1.341124
C7	C12	1.390222
C7	C10	1.505547
C7	C8	1.402921
C8	C15	1.502755
C8	C9	1.402938
C9	C16	1.501966
C9	C11	1.399209
C10	H28	1.092356
C10	H27	1.092202
C10	C13	1.528175
C11	C14	1.388272
C12	C14	1.383419
C12	H29	1.083656
C13	H30	1.093233
C13	H31	1.098739
C14	H32	1.082315
C15	H34	1.091471
C15	H33	1.087069
C15	H35	1.092778
C16	H36	1.093154
C16	H38	1.090290
C16	H37	1.086101
C17	C18	1.524889
C17	H40	1.094743
C17	H39	1.090571
C18	H42	1.091263
C18	H41	1.085734
C19	H45	1.096633
C19	C24	1.510610
C19	H44	1.098146
C20	C21	1.409451
C21	C22	1.379281
C22	C23	1.496454
C23	H46	1.090776
C23	C25	1.527220
C23	H47	1.090018
C24	H48	1.089888
C24	H50	1.090590
C24	H49	1.090578
C25	H53	1.089853
C25	H51	1.089968
C25	H52	1.089737
C26	H54	1.084627

Solvation input


CPCM Dielectric	-0.03444178Eh
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	-1554.02742731	Eh
Nuclear Repulsion	2696.91344971	Eh
Electronic Energy	-4250.94087702	Eh
One Electron Energy	-7486.44581649	Eh
Two Electron Energy	3235.50493947	Eh
Potential Energy	-3102.42793069	Eh
Kinetic Energy	1548.40050338	Eh
Virial Ratio	2.00363402
Dispersion correction	-0.034297151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.73848	31.20157	1.46308
y	6.85142	-6.94416	-0.09274
z	-4.90863	4.14734	-0.76129
μ [Debye]			4.19880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02742731	Eh
Final Single Point Energy	-1554.06172446
CPCM Dielectric	-0.03444178	Eh
Nuclear Repulsion	2696.91344971	Eh
Dispersion correction	-0.034297151	Eh

Report data

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