Pyrimidifen_CONF182_water

Title:	Pyrimidifen_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345656
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_CONF182_water
Cl	2.817202	-2.903242	-0.499105
O	2.946905	1.721854	-0.521579
O	-4.714827	1.629218	0.427711
N	2.948687	-0.496483	1.277843
N	0.684351	-0.448150	1.741019
N	-0.817827	-2.014516	0.793825
C	-1.162868	2.329873	-0.447643
C	-0.583560	1.431816	-1.356906
C	0.803645	1.222660	-1.356050
C	-2.651014	2.541563	-0.352578
C	1.603576	1.942419	-0.463029
C	-0.333526	3.030266	0.421127
C	-3.322616	1.407707	0.406391
C	1.038790	2.854883	0.417402
C	-1.422497	0.667702	-2.343052
C	1.428724	0.244114	-2.308897
C	3.708595	1.772046	0.674119
C	3.205356	0.838226	1.767440
C	-5.418884	0.619287	1.121253
C	1.717883	-1.007481	1.108087
C	1.486416	-2.150776	0.313297
C	0.202173	-2.631789	0.177057
C	-0.131907	-3.818282	-0.672526
C	-6.897305	0.926360	1.085610
C	-0.351767	-3.427722	-2.132808
C	-0.510099	-0.964620	1.530885
H	-3.102929	2.634934	-1.342956
H	-2.846473	3.481690	0.168137
H	-0.770871	3.735518	1.117863
H	-2.922030	1.361620	1.429111
H	-3.094309	0.441527	-0.065683
H	1.652515	3.427630	1.100930
H	-1.464195	-0.395737	-2.097040
H	-2.448325	1.024485	-2.388451
H	-1.012950	0.739352	-3.351579
H	0.786172	-0.617997	-2.480052
H	1.613956	0.700248	-3.285360
H	2.382519	-0.133151	-1.947265
H	4.715204	1.482249	0.370619
H	3.774564	2.787175	1.078434
H	2.300764	1.216073	2.234817
H	3.972760	0.811243	2.543918
H	3.695878	-0.916777	0.745616
H	-5.071338	0.556843	2.161197
H	-5.226342	-0.360995	0.665070
H	-1.041321	-4.271632	-0.277675
H	0.654687	-4.570805	-0.607643
H	-7.121465	1.878160	1.568657
H	-7.274286	0.961960	0.062790
H	-7.446957	0.148229	1.614989
H	-0.618633	-4.305317	-2.721372
H	-1.161404	-2.704198	-2.230766
H	0.544967	-2.992356	-2.574207
H	-1.333309	-0.475804	2.040448

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	1.731240
O2	C17	1.418585
O2	C11	1.362575
O3	C13	1.409884
O3	C19	1.413031
N4	C20	1.343434
N4	H43	1.009062
N4	C18	1.444656
N5	C20	1.334782
N5	C26	1.318184
N6	C26	1.319180
N6	C22	1.342322
C7	C8	1.403162
C7	C10	1.506130
C7	C12	1.390367
C8	C15	1.503386
C8	C9	1.402884
C9	C11	1.398367
C9	C16	1.502063
C10	H28	1.092331
C10	H27	1.092609
C10	C13	1.520761
C11	C14	1.388068
C12	C14	1.383483
C12	H29	1.083555
C13	H30	1.099340
C13	H31	1.099310
C14	H32	1.082547
C15	H35	1.090866
C15	H33	1.092320
C15	H34	1.087050
C16	H37	1.093549
C16	H36	1.088762
C16	H38	1.087581
C17	C18	1.523358
C17	H40	1.094673
C17	H39	1.090576
C18	H42	1.092042
C18	H41	1.086046
C19	H45	1.098239
C19	H44	1.098258
C19	C24	1.510395
C20	C21	1.411521
C21	C22	1.378120
C22	C23	1.497053
C23	C25	1.527514
C23	H47	1.090519
C23	H46	1.090168
C24	H48	1.090644
C24	H49	1.090662
C24	H50	1.089884
C25	H53	1.090187
C25	H52	1.090227
C25	H51	1.089861
C26	H54	1.084560

Solvation input


CPCM Dielectric	-0.03404806Eh
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	-1554.02953979	Eh
Nuclear Repulsion	2694.73573959	Eh
Electronic Energy	-4248.76527938	Eh
One Electron Energy	-7482.11634894	Eh
Two Electron Energy	3233.35106956	Eh
Potential Energy	-3102.42577818	Eh
Kinetic Energy	1548.39623839	Eh
Virial Ratio	2.00363815
Dispersion correction	-0.034015406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.38834	30.96121	1.57287
y	8.63377	-9.07237	-0.43860
z	-5.29432	5.67777	0.38344
μ [Debye]			4.26335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02953979	Eh
Final Single Point Energy	-1554.0635552
CPCM Dielectric	-0.03404806	Eh
Nuclear Repulsion	2694.73573959	Eh
Dispersion correction	-0.034015406	Eh

Report data

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