Pyrimidifen_CONF149_octanol

Title:	Pyrimidifen_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345786
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_CONF149_octanol
Cl	0.885945	-0.721762	-2.527373
O	2.911734	1.948789	1.115002
O	-4.843651	1.498610	0.738791
N	3.226476	-0.330271	-0.679012
N	2.558222	-1.910703	0.850522
N	0.482108	-3.023382	0.670035
C	-1.108514	1.007541	0.573834
C	-0.434254	1.813548	-0.352129
C	0.927675	2.109204	-0.175939
C	-2.557918	0.627240	0.422167
C	1.594303	1.624291	0.950953
C	-0.416978	0.558895	1.695469
C	-3.475347	1.712923	0.986329
C	0.914503	0.869037	1.898788
C	-1.122082	2.359271	-1.571365
C	1.652193	2.921674	-1.209324
C	3.825180	0.904023	1.410476
C	4.293146	0.170089	0.159487
C	-5.411485	0.416669	1.446527
C	2.329287	-1.242559	-0.279783
C	1.149671	-1.509483	-1.008500
C	0.225934	-2.386038	-0.482628
C	-1.077432	-2.698270	-1.149136
C	-6.912088	0.453453	1.271289
C	-0.939159	-3.832601	-2.161907
C	1.634630	-2.763818	1.250961
H	-2.727837	-0.313429	0.951563
H	-2.815292	0.441124	-0.623107
H	-0.932816	-0.050573	2.428648
H	-3.231415	2.674658	0.527043
H	-3.286718	1.818218	2.064741
H	1.415065	0.514605	2.790759
H	-1.011122	3.443439	-1.637985
H	-0.694682	1.945112	-2.487638
H	-2.188021	2.147241	-1.592013
H	2.718549	2.992248	-1.011657
H	1.529459	2.494919	-2.206894
H	1.266351	3.942927	-1.259100
H	4.693231	1.371776	1.878352
H	3.411442	0.200485	2.134203
H	4.955248	-0.641522	0.469217
H	4.884057	0.839862	-0.463984
H	2.996043	0.223863	-1.487152
H	-5.153360	0.479358	2.513008
H	-5.023509	-0.543499	1.084046
H	-1.482365	-1.811901	-1.639296
H	-1.785909	-2.989560	-0.372704
H	-7.340463	1.373547	1.671307
H	-7.192537	0.373431	0.219671
H	-7.367774	-0.384698	1.799324
H	-0.559662	-4.739104	-1.689135
H	-1.909422	-4.067479	-2.600152
H	-0.263503	-3.567923	-2.975458
H	1.847318	-3.299329	2.170232

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	1.731194
O2	C11	1.366688
O2	C17	1.418881
O3	C13	1.406933
O3	C19	1.412063
N4	H43	1.006605
N4	C18	1.446107
N4	C20	1.340374
N5	C26	1.319537
N5	C20	1.332823
N6	C26	1.316494
N6	C22	1.341814
C7	C12	1.391966
C7	C10	1.506122
C7	C8	1.400600
C8	C15	1.502484
C8	C9	1.404744
C9	C11	1.396216
C9	C16	1.500972
C10	C13	1.529269
C10	H27	1.092699
C10	H28	1.092464
C11	C14	1.389578
C12	C14	1.382161
C12	H29	1.084016
C13	H30	1.093335
C13	H31	1.099837
C14	H32	1.082496
C15	H33	1.091866
C15	H35	1.087018
C15	H34	1.092591
C16	H36	1.086816
C16	H37	1.091938
C16	H38	1.092845
C17	H39	1.091427
C17	C18	1.524016
C17	H40	1.090837
C18	H41	1.092256
C18	H42	1.089260
C19	C24	1.511248
C19	H45	1.097197
C19	H44	1.099063
C20	C21	1.412009
C21	C22	1.377745
C22	C23	1.496825
C23	H47	1.090704
C23	C25	1.526935
C23	H46	1.090815
C24	H48	1.090914
C24	H49	1.091309
C24	H50	1.090398
C25	H51	1.090541
C25	H52	1.090246
C25	H53	1.090152
C26	H54	1.084927

Solvation input


CPCM Dielectric	-0.02647632Eh
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	-1554.03560428	Eh
Nuclear Repulsion	2714.27788097	Eh
Electronic Energy	-4268.31348525	Eh
One Electron Energy	-7520.62330500	Eh
Two Electron Energy	3252.30981975	Eh
Potential Energy	-3102.43694053	Eh
Kinetic Energy	1548.40133625	Eh
Virial Ratio	2.00363876
Dispersion correction	-0.034470015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.12749	25.95087	0.82338
y	5.67981	-5.60061	0.07921
z	4.26086	-4.73601	-0.47515
μ [Debye]			2.42471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03560428	Eh
Final Single Point Energy	-1554.07007429
CPCM Dielectric	-0.02647632	Eh
Nuclear Repulsion	2714.27788097	Eh
Dispersion correction	-0.034470015	Eh

Report data

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