Pyrimidifen_CONF225_water

Title:	Pyrimidifen_CONF225_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345641
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_CONF225_water
Cl	-0.348450	-1.616492	0.778870
O	3.029997	1.861512	0.380619
O	-3.239494	0.517975	1.245013
N	2.554643	-1.070976	0.288030
N	2.511364	-1.651303	-1.942394
N	0.512879	-2.325439	-3.018732
C	-1.110491	2.238082	0.072256
C	-0.453862	2.438492	1.293156
C	0.941595	2.287972	1.382226
C	-2.598949	2.387273	-0.121791
C	1.672914	1.924621	0.246566
C	-0.349401	1.870743	-1.033721
C	-3.359402	1.074707	-0.042578
C	1.021794	1.712957	-0.963721
C	-1.193543	2.820450	2.545465
C	1.627403	2.519576	2.699250
C	3.801167	0.970768	-0.410493
C	3.845812	-0.425624	0.186237
C	-3.860160	-0.745760	1.353231
C	1.865230	-1.490836	-0.786668
C	0.488114	-1.786574	-0.724935
C	-0.168761	-2.176458	-1.871980
C	-1.637681	-2.458775	-1.904950
C	-3.645419	-1.294072	2.743914
C	-1.977648	-3.849910	-1.374683
C	1.804274	-2.067472	-2.976461
H	-2.784872	2.792523	-1.119310
H	-3.032358	3.106665	0.574514
H	-0.842472	1.713579	-1.986479
H	-2.969186	0.379186	-0.799339
H	-4.415562	1.250174	-0.290667
H	1.564782	1.445436	-1.859845
H	-2.273128	2.818399	2.422800
H	-0.963050	2.136180	3.365662
H	-0.906793	3.819798	2.885298
H	1.302950	1.792534	3.447594
H	2.708768	2.449437	2.629334
H	1.391055	3.505925	3.102591
H	3.467180	0.945688	-1.448834
H	4.814604	1.374273	-0.414710
H	4.260706	-0.381893	1.192445
H	4.525364	-1.034520	-0.408837
H	2.016519	-0.837880	1.107925
H	-3.447767	-1.438425	0.607449
H	-4.935425	-0.663377	1.143692
H	-1.972733	-2.371601	-2.938369
H	-2.176894	-1.703137	-1.330697
H	-2.585535	-1.420517	2.969034
H	-4.080349	-0.643571	3.503679
H	-4.121447	-2.270678	2.830569
H	-3.050604	-4.026674	-1.445936
H	-1.473877	-4.625728	-1.951523
H	-1.691598	-3.968479	-0.330015
H	2.352301	-2.195819	-3.903136

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	1.729219
O2	C11	1.365147
O2	C17	1.419150
O3	C13	1.407913
O3	C19	1.412078
N4	C18	1.447052
N4	H43	1.008037
N4	C20	1.344079
N5	C20	1.333770
N5	C26	1.320026
N6	C22	1.342337
N6	C26	1.317587
C7	C8	1.400686
C7	C10	1.508449
C7	C12	1.391898
C8	C9	1.406375
C8	C15	1.503761
C9	C16	1.502839
C9	C11	1.398776
C10	H27	1.092629
C10	C13	1.519011
C10	H28	1.090967
C11	C14	1.390523
C12	C14	1.382017
C12	H29	1.084236
C13	H31	1.099004
C13	H30	1.099411
C14	H32	1.081407
C15	H35	1.093805
C15	H34	1.092738
C15	H33	1.086533
C16	H38	1.091526
C16	H37	1.085890
C16	H36	1.092648
C17	H39	1.091022
C17	H40	1.090820
C17	C18	1.519207
C18	H41	1.089268
C18	H42	1.089338
C19	C24	1.510218
C19	H45	1.098585
C19	H44	1.098200
C20	C21	1.409865
C21	C22	1.378117
C22	C23	1.496167
C23	H46	1.089869
C23	C25	1.527094
C23	H47	1.091561
C24	H49	1.090669
C24	H48	1.090881
C24	H50	1.089895
C25	H53	1.089594
C25	H51	1.089751
C25	H52	1.090148
C26	H54	1.084220

Solvation input


CPCM Dielectric	-0.03161412Eh
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	-1554.02805845	Eh
Nuclear Repulsion	2748.49404054	Eh
Electronic Energy	-4302.52209899	Eh
One Electron Energy	-7589.69004046	Eh
Two Electron Energy	3287.16794146	Eh
Potential Energy	-3102.41860602	Eh
Kinetic Energy	1548.39054757	Eh
Virial Ratio	2.00364088
Dispersion correction	-0.034051368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.85992	17.53026	-0.32967
y	5.09535	-5.24628	-0.15093
z	9.55948	-9.03030	0.52918
μ [Debye]			1.63051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02805845	Eh
Final Single Point Energy	-1554.06210982
CPCM Dielectric	-0.03161412	Eh
Nuclear Repulsion	2748.49404054	Eh
Dispersion correction	-0.034051368	Eh

Report data

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