Pyrimidifen_CONF95_water

Title:	Pyrimidifen_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345550
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_CONF95_water
Cl	0.649365	-2.272439	-2.055561
O	2.384592	2.095043	-0.127473
O	-3.951432	1.825143	-0.928643
N	3.040039	-0.609806	-1.330352
N	2.895074	-1.017169	0.940420
N	1.098814	-2.242360	1.875774
C	-1.476028	0.538254	0.057221
C	-0.770333	0.875223	1.220995
C	0.532453	1.391254	1.139798
C	-2.865584	-0.044554	0.082425
C	1.118897	1.585010	-0.116713
C	-0.869443	0.767340	-1.171422
C	-3.958051	1.003000	0.219043
C	0.407923	1.288238	-1.272315
C	-1.367076	0.680338	2.587079
C	1.274840	1.736034	2.400003
C	3.254992	1.871396	-1.224611
C	3.940271	0.514361	-1.184861
C	-4.889772	2.882271	-0.882672
C	2.403991	-1.179223	-0.288367
C	1.245318	-1.964649	-0.460976
C	0.588766	-2.446370	0.651058
C	-0.688851	-3.220405	0.561862
C	-4.421178	4.066264	-0.058358
C	-0.440667	-4.707475	0.317920
C	2.222528	-1.556466	1.938439
H	-2.982522	-0.760868	0.897693
H	-3.035933	-0.611688	-0.836382
H	-1.399675	0.511510	-2.080568
H	-3.798356	1.589852	1.132061
H	-4.932596	0.507442	0.325299
H	0.833022	1.435901	-2.255408
H	-2.396256	0.334073	2.556844
H	-0.799239	-0.049433	3.168734
H	-1.357119	1.609192	3.160419
H	0.851749	2.624555	2.876013
H	1.212748	0.931824	3.134145
H	2.328507	1.934838	2.227935
H	2.756125	2.022298	-2.184665
H	4.025937	2.639550	-1.149011
H	4.508000	0.402081	-0.264837
H	4.657927	0.489199	-2.005962
H	2.559415	-0.652007	-2.216979
H	-5.855901	2.520779	-0.507635
H	-5.049456	3.196941	-1.916260
H	-1.322703	-2.817468	-0.229356
H	-1.227522	-3.089185	1.500655
H	-5.165790	4.861924	-0.103317
H	-4.279825	3.810918	0.992504
H	-3.482216	4.467372	-0.442026
H	0.074229	-4.880859	-0.626947
H	0.162640	-5.143412	1.114194
H	-1.386699	-5.247224	0.283779
H	2.647764	-1.416511	2.926047

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	1.729912
O2	C11	1.364637
O2	C17	1.418212
O3	C19	1.414254
O3	C13	1.411788
N4	C18	1.447528
N4	H43	1.009400
N4	C20	1.347043
N5	C26	1.318788
N5	C20	1.333170
N6	C26	1.317995
N6	C22	1.342274
C7	C10	1.507039
C7	C8	1.402114
C7	C12	1.389241
C8	C15	1.503419
C8	C9	1.403614
C9	C11	1.400099
C9	C16	1.502707
C10	H28	1.093099
C10	H27	1.091532
C10	C13	1.519710
C11	C14	1.388875
C12	H29	1.083117
C12	C14	1.383177
C13	H30	1.097041
C13	H31	1.098456
C14	H32	1.081196
C15	H35	1.091599
C15	H33	1.086290
C15	H34	1.092395
C16	H37	1.090676
C16	H38	1.085976
C16	H36	1.093188
C17	C18	1.520767
C17	H39	1.092403
C17	H40	1.090932
C18	H41	1.086907
C18	H42	1.090812
C19	H45	1.092163
C19	H44	1.097604
C19	C24	1.516876
C20	C21	1.410394
C21	C22	1.378309
C22	C23	1.496460
C23	C25	1.527246
C23	H47	1.090283
C23	H46	1.090941
C24	H48	1.090662
C24	H49	1.090639
C24	H50	1.090751
C25	H51	1.089933
C25	H53	1.089711
C25	H52	1.089987
C26	H54	1.084335

Solvation input


CPCM Dielectric	-0.03638223Eh
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	-1554.02529859	Eh
Nuclear Repulsion	2750.66652516	Eh
Electronic Energy	-4304.69182376	Eh
One Electron Energy	-7594.94116227	Eh
Two Electron Energy	3290.24933851	Eh
Potential Energy	-3102.43320702	Eh
Kinetic Energy	1548.40790843	Eh
Virial Ratio	2.00362785
Dispersion correction	-0.035475027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.50276	22.14353	-0.35924
y	14.38966	-13.96729	0.42237
z	11.98435	-12.94392	-0.95957
μ [Debye]			2.81696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02529859	Eh
Final Single Point Energy	-1554.06077362
CPCM Dielectric	-0.03638223	Eh
Nuclear Repulsion	2750.66652516	Eh
Dispersion correction	-0.035475027	Eh

Report data

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