Pyrimidifen_CONF188_octanol

Title:	Pyrimidifen_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345774
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_CONF188_octanol
Cl	3.166664	-3.073607	-0.254306
O	2.727306	1.579350	-0.800609
O	-4.727017	1.776855	1.148649
N	3.135026	-0.440036	1.181463
N	0.872447	-0.467059	1.630672
N	-0.525074	-2.230289	0.906754
C	-1.345218	2.319308	-0.416083
C	-0.868867	1.331937	-1.291002
C	0.508307	1.089339	-1.405003
C	-2.811666	2.569721	-0.184661
C	1.403465	1.849573	-0.645654
C	-0.423143	3.060651	0.314070
C	-3.386063	1.542513	0.792801
C	0.938321	2.842677	0.205511
C	-1.806773	0.487550	-2.107861
C	1.005756	0.009430	-2.323683
C	3.617764	1.797593	0.275616
C	3.303920	0.954928	1.508125
C	-5.670118	1.462762	0.145881
C	1.942610	-1.049613	1.089160
C	1.785481	-2.298028	0.448902
C	0.529192	-2.859809	0.368120
C	0.257941	-4.145059	-0.350694
C	-7.058948	1.610423	0.723240
C	0.117464	-3.933663	-1.857443
C	-0.286619	-1.081570	1.507922
H	-3.367419	2.560220	-1.124781
H	-2.944271	3.567084	0.241932
H	-0.777586	3.832695	0.987317
H	-2.811945	1.585267	1.722301
H	-3.264840	0.528009	0.386676
H	1.619133	3.449220	0.788602
H	-1.793961	-0.554500	-1.778012
H	-2.838769	0.826260	-2.054333
H	-1.524784	0.484842	-3.162421
H	0.437050	-0.913133	-2.199725
H	0.904174	0.299539	-3.373035
H	2.052315	-0.232366	-2.157149
H	4.598966	1.525782	-0.117058
H	3.674004	2.852652	0.563458
H	2.409868	1.304136	2.018654
H	4.135595	1.070985	2.206497
H	3.925771	-0.897399	0.755120
H	-5.516807	0.435609	-0.213729
H	-5.561767	2.121330	-0.724917
H	-0.669284	-4.560338	0.045055
H	1.047024	-4.871839	-0.151159
H	-7.804298	1.381637	-0.038800
H	-7.218318	0.930830	1.561699
H	-7.239695	2.629568	1.068752
H	-0.679314	-3.224094	-2.083368
H	1.039456	-3.561083	-2.304000
H	-0.129192	-4.875292	-2.348591
H	-1.139959	-0.580590	1.952787

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	1.733116
O2	C17	1.413791
O2	C11	1.359995
O3	C13	1.407019
O3	C19	1.411962
N4	C20	1.342371
N4	H43	1.008081
N4	C18	1.442622
N5	C20	1.333362
N5	C26	1.317621
N6	C26	1.318264
N6	C22	1.340857
C7	C12	1.390300
C7	C10	1.505567
C7	C8	1.402603
C8	C15	1.503302
C8	C9	1.403018
C9	C16	1.502542
C9	C11	1.398526
C10	H28	1.092840
C10	H27	1.092143
C10	C13	1.529876
C11	C14	1.388199
C12	H29	1.083948
C12	C14	1.383070
C13	H30	1.093348
C13	H31	1.099478
C14	H32	1.082310
C15	H35	1.091614
C15	H34	1.087477
C15	H33	1.093084
C16	H37	1.093445
C16	H36	1.090832
C16	H38	1.086961
C17	C18	1.525667
C17	H40	1.095064
C17	H39	1.091252
C18	H42	1.092189
C18	H41	1.087159
C19	H45	1.097151
C19	C24	1.511290
C19	H44	1.099030
C20	C21	1.411793
C21	C22	1.378545
C22	C23	1.497377
C23	H47	1.091181
C23	C25	1.527977
C23	H46	1.090330
C24	H48	1.090227
C24	H50	1.091194
C24	H49	1.090990
C25	H53	1.090289
C25	H52	1.090091
C25	H51	1.090589
C26	H54	1.084931

Solvation input


CPCM Dielectric	-0.02945349Eh
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	-1554.03700605	Eh
Nuclear Repulsion	2663.61155182	Eh
Electronic Energy	-4217.64855787	Eh
One Electron Energy	-7419.73683497	Eh
Two Electron Energy	3202.08827710	Eh
Potential Energy	-3102.43027793	Eh
Kinetic Energy	1548.39327189	Eh
Virial Ratio	2.00364490
Dispersion correction	-0.033205693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.90076	33.33888	1.43812
y	10.91453	-10.90660	0.00794
z	-8.61337	8.04504	-0.56833
μ [Debye]			3.93054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03700605	Eh
Final Single Point Energy	-1554.07021174
CPCM Dielectric	-0.02945349	Eh
Nuclear Repulsion	2663.61155182	Eh
Dispersion correction	-0.033205693	Eh

Report data

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