Pyrimidifen_CONF274_octanol

Title:	Pyrimidifen_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345746
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_CONF274_octanol
Cl	3.408189	-2.804147	1.136810
O	2.473230	1.781163	0.607773
O	-5.092645	2.913957	-0.671047
N	3.412805	-0.510379	-0.803154
N	1.294339	-0.921348	-1.618956
N	-0.051979	-2.675392	-0.785669
C	-1.526138	1.705436	-0.511299
C	-1.079213	1.008617	0.620583
C	0.278504	1.027003	0.972351
C	-2.964920	1.710725	-0.956451
C	1.174142	1.781584	0.208659
C	-0.606653	2.452167	-1.239760
C	-3.759754	2.798394	-0.233872
C	0.729764	2.506224	-0.888706
C	-2.023020	0.197663	1.464758
C	0.763727	0.230743	2.150120
C	3.503658	1.911160	-0.352562
C	3.509815	0.801222	-1.398064
C	-5.955609	1.897422	-0.206991
C	2.287457	-1.244104	-0.790570
C	2.125767	-2.359714	0.059942
C	0.934340	-3.053717	0.040096
C	0.650509	-4.213950	0.944628
C	-7.372167	2.241090	-0.604058
C	0.154492	-3.760332	2.316843
C	0.191691	-1.640237	-1.565224
H	-3.424308	0.731509	-0.805925
H	-3.006541	1.907039	-2.030865
H	-0.942468	3.003652	-2.110536
H	-3.287818	3.766062	-0.424782
H	-3.720165	2.634864	0.852947
H	1.410434	3.102728	-1.482495
H	-1.897787	0.416192	2.526380
H	-3.067988	0.378518	1.225035
H	-1.846656	-0.874526	1.340974
H	0.523120	0.725143	3.096023
H	0.298468	-0.754334	2.184215
H	1.840601	0.078539	2.133799
H	3.482600	2.882730	-0.857846
H	4.426863	1.878181	0.228277
H	4.443991	0.884028	-1.958322
H	2.700591	0.917861	-2.114491
H	4.131388	-0.750990	-0.137309
H	-5.883069	1.805744	0.885933
H	-5.683644	0.919758	-0.624840
H	1.537753	-4.838572	1.060631
H	-0.115513	-4.827181	0.467617
H	-7.694355	3.184945	-0.161569
H	-7.476061	2.316368	-1.687711
H	-8.052520	1.461585	-0.259682
H	0.906503	-3.177436	2.849876
H	-0.746685	-3.151471	2.229416
H	-0.090520	-4.625644	2.933527
H	-0.603048	-1.345005	-2.242080

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	1.732562
O2	C17	1.414540
O2	C11	1.359015
O3	C13	1.407507
O3	C19	1.411878
N4	C20	1.343473
N4	H43	1.008764
N4	C18	1.443477
N5	C20	1.332921
N5	C26	1.317392
N6	C26	1.318570
N6	C22	1.340837
C7	C10	1.506082
C7	C12	1.390581
C7	C8	1.402304
C8	C15	1.503679
C8	C9	1.402667
C9	C16	1.502202
C9	C11	1.398136
C10	H28	1.092994
C10	C13	1.528694
C10	H27	1.092044
C11	C14	1.388087
C12	H29	1.084047
C12	C14	1.382813
C13	H30	1.093413
C13	H31	1.099766
C14	H32	1.082457
C15	H35	1.093625
C15	H34	1.087260
C15	H33	1.091091
C16	H36	1.094100
C16	H37	1.089956
C16	H38	1.087699
C17	H40	1.091224
C17	H39	1.095310
C17	C18	1.524820
C18	H41	1.092443
C18	H42	1.087068
C19	C24	1.510764
C19	H44	1.099159
C19	H45	1.097447
C20	C21	1.412126
C21	C22	1.378961
C22	C23	1.498292
C23	C25	1.527997
C23	H46	1.091243
C23	H47	1.091046
C24	H48	1.091084
C24	H49	1.091222
C24	H50	1.090460
C25	H51	1.090602
C25	H52	1.091089
C25	H53	1.090456
C26	H54	1.084853

Solvation input


CPCM Dielectric	-0.02918182Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.03624621	Eh
Nuclear Repulsion	2643.15278937	Eh
Electronic Energy	-4197.18903558	Eh
One Electron Energy	-7378.75240237	Eh
Two Electron Energy	3181.56336679	Eh
Potential Energy	-3102.42473210	Eh
Kinetic Energy	1548.38848588	Eh
Virial Ratio	2.00364751
Dispersion correction	-0.032984323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.72933	36.13748	1.40815
y	11.99693	-12.16261	-0.16568
z	5.00638	-4.52419	0.48219
μ [Debye]			3.80663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03624621	Eh
Final Single Point Energy	-1554.06923054
CPCM Dielectric	-0.02918182	Eh
Nuclear Repulsion	2643.15278937	Eh
Dispersion correction	-0.032984323	Eh

Report data

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