Pyrimidifen_CONF261_water

Title:	Pyrimidifen_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345630
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_CONF261_water
Cl	-0.176946	-1.562282	1.238746
O	2.994154	1.756856	-0.035258
O	-2.989099	0.451235	1.954078
N	2.730284	-1.045554	0.755175
N	2.651380	-1.490180	-1.512813
N	0.624199	-2.044730	-2.605387
C	-1.117763	2.242922	0.470924
C	-0.563878	2.013446	-0.795589
C	0.822521	1.849018	-0.950279
C	-2.595463	2.437889	0.691395
C	1.650330	1.881987	0.177374
C	-0.262347	2.283078	1.565963
C	-3.383798	1.140921	0.788792
C	1.103109	2.104820	1.435933
C	-1.421593	1.921049	-2.026298
C	1.391592	1.668817	-2.328906
C	3.830761	1.153609	0.938369
C	3.991180	-0.339276	0.704499
C	-3.519984	-0.853131	2.066070
C	2.024234	-1.378455	-0.340995
C	0.641333	-1.649637	-0.281613
C	-0.038915	-1.949156	-1.442187
C	-1.517486	-2.180417	-1.471410
C	-5.007110	-0.891435	2.364833
C	-1.900165	-3.589400	-1.024082
C	1.921797	-1.816509	-2.562270
H	-3.038537	3.038085	-0.105145
H	-2.751875	3.007667	1.611115
H	-0.670012	2.474201	2.551458
H	-3.208521	0.519477	-0.101261
H	-4.455187	1.375848	0.807633
H	1.722242	2.162145	2.320725
H	-1.108767	2.638612	-2.787616
H	-1.345901	0.931070	-2.483602
H	-2.474686	2.099944	-1.827709
H	1.244379	2.569969	-2.929626
H	2.455914	1.455606	-2.324366
H	0.896275	0.858952	-2.865711
H	4.809530	1.627408	0.848344
H	3.482165	1.339458	1.955605
H	4.657054	-0.728151	1.477011
H	4.467210	-0.530342	-0.253515
H	2.198582	-0.903463	1.601503
H	-2.973770	-1.331967	2.881318
H	-3.310672	-1.431863	1.156441
H	-1.861535	-2.017984	-2.492739
H	-2.023191	-1.442733	-0.844538
H	-5.609940	-0.510350	1.539905
H	-5.314076	-1.923052	2.541832
H	-5.247992	-0.315963	3.259874
H	-2.979728	-3.723361	-1.087172
H	-1.433966	-4.343653	-1.658234
H	-1.602277	-3.785113	0.005456
H	2.457297	-1.903832	-3.501098

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	1.728787
O2	C11	1.366284
O2	C17	1.418368
O3	C13	1.410442
O3	C19	1.412711
N4	C18	1.446117
N4	H43	1.009538
N4	C20	1.345704
N5	C20	1.333774
N5	C26	1.319144
N6	C22	1.342345
N6	C26	1.318220
C7	C8	1.401251
C7	C10	1.506724
C7	C12	1.390129
C8	C9	1.404659
C8	C15	1.502949
C9	C11	1.399270
C9	C16	1.502307
C10	H28	1.093159
C10	C13	1.520883
C10	H27	1.091341
C11	C14	1.390351
C12	C14	1.383168
C12	H29	1.083475
C13	H31	1.097005
C13	H30	1.099595
C14	H32	1.081420
C15	H33	1.091953
C15	H34	1.093122
C15	H35	1.086483
C16	H38	1.090587
C16	H36	1.092983
C16	H37	1.085477
C17	H39	1.091136
C17	H40	1.091251
C17	C18	1.519584
C18	H42	1.086693
C18	H41	1.091507
C19	H44	1.091908
C19	H45	1.098256
C19	C24	1.517323
C20	C21	1.410490
C21	C22	1.378180
C22	C23	1.496833
C23	H46	1.089893
C23	C25	1.527016
C23	H47	1.092192
C24	H50	1.091004
C24	H48	1.090475
C24	H49	1.090775
C25	H53	1.089490
C25	H51	1.089671
C25	H52	1.090132
C26	H54	1.084336

Solvation input


CPCM Dielectric	-0.03503746Eh
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	-1554.02598624	Eh
Nuclear Repulsion	2783.86988913	Eh
Electronic Energy	-4337.89587538	Eh
One Electron Energy	-7660.73970810	Eh
Two Electron Energy	3322.84383272	Eh
Potential Energy	-3102.42381273	Eh
Kinetic Energy	1548.39782648	Eh
Virial Ratio	2.00363483
Dispersion correction	-0.036174449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.80620	21.37007	-0.43612
y	3.91925	-3.97224	-0.05298
z	-2.48155	3.57177	1.09023
μ [Debye]			2.98767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02598624	Eh
Final Single Point Energy	-1554.06216069
CPCM Dielectric	-0.03503746	Eh
Nuclear Repulsion	2783.86988913	Eh
Dispersion correction	-0.036174449	Eh

Report data

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