Pyrimidifen_CONF455_octanol

Title:	Pyrimidifen_CONF455_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345718
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_CONF455_octanol
Cl	1.373700	-1.857720	1.870964
O	1.933502	2.328386	-0.907173
O	-4.274437	1.942190	-0.077202
N	3.004361	-0.309864	-0.135395
N	2.356037	-1.560665	-1.948102
N	0.856376	-3.375409	-1.751073
C	-1.631559	0.655342	0.444384
C	-0.715624	1.210571	1.347908
C	0.496955	1.749937	0.889569
C	-2.972649	0.120631	0.870787
C	0.778634	1.738433	-0.478241
C	-1.310974	0.649798	-0.910179
C	-4.014687	1.211279	1.100644
C	-0.126292	1.188826	-1.378061
C	-0.987590	1.242477	2.825086
C	1.483890	2.309458	1.873603
C	2.802175	1.582393	-1.745016
C	3.707823	0.651499	-0.954168
C	-3.710850	3.236789	-0.123362
C	2.289050	-1.325090	-0.636965
C	1.473445	-2.151738	0.167317
C	0.765918	-3.173770	-0.427788
C	-0.167618	-4.070183	0.324333
C	-3.969255	3.828568	-1.489030
C	-1.563592	-3.457902	0.421672
C	1.643898	-2.563866	-2.424661
H	-2.900055	-0.476155	1.783188
H	-3.348857	-0.558819	0.101746
H	-2.009528	0.221775	-1.619507
H	-3.703357	1.873908	1.917306
H	-4.951247	0.741854	1.419372
H	0.080366	1.186858	-2.441149
H	-1.107705	2.266468	3.187483
H	-1.885275	0.697399	3.105006
H	-0.161136	0.807972	3.390954
H	2.345609	2.761177	1.389892
H	1.031136	3.074426	2.507528
H	1.856349	1.531345	2.545370
H	2.249574	1.025706	-2.504498
H	3.427167	2.308503	-2.267954
H	4.342821	1.230598	-0.284333
H	4.368423	0.140243	-1.657240
H	2.890585	-0.084596	0.839262
H	-2.631650	3.208550	0.068725
H	-4.154293	3.875948	0.652692
H	0.214734	-4.282309	1.323310
H	-0.222777	-5.019869	-0.208794
H	-5.037413	3.885739	-1.705615
H	-3.565124	4.840220	-1.537540
H	-3.490866	3.240664	-2.274330
H	-2.245704	-4.143202	0.925327
H	-1.553645	-2.524709	0.985431
H	-1.971852	-3.249694	-0.567946
H	1.715875	-2.732998	-3.493826

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	1.731707
O2	C17	1.418830
O2	C11	1.365924
O3	C19	1.412709
O3	C13	1.410327
N4	C20	1.339375
N4	H43	1.006800
N4	C18	1.445499
N5	C20	1.333815
N5	C26	1.319342
N6	C26	1.316250
N6	C22	1.341613
C7	C10	1.505409
C7	C12	1.391994
C7	C8	1.401275
C8	C15	1.502344
C8	C9	1.404044
C9	C16	1.501808
C9	C11	1.396560
C10	H27	1.092657
C10	H28	1.092982
C10	C13	1.525841
C11	C14	1.389473
C12	H29	1.083664
C12	C14	1.383089
C13	H31	1.095031
C13	H30	1.096786
C14	H32	1.082990
C15	H35	1.091800
C15	H33	1.092848
C15	H34	1.086878
C16	H36	1.086548
C16	H38	1.093369
C16	H37	1.091798
C17	H39	1.091825
C17	H40	1.091474
C17	C18	1.520593
C18	H42	1.091827
C18	H41	1.089613
C19	H44	1.096525
C19	C24	1.510637
C19	H45	1.098829
C20	C21	1.412596
C21	C22	1.378149
C22	C23	1.496907
C23	C25	1.527451
C23	H47	1.090491
C23	H46	1.090479
C24	H48	1.091393
C24	H49	1.090465
C24	H50	1.091413
C25	H52	1.090308
C25	H51	1.090221
C25	H53	1.090583
C26	H54	1.084850

Solvation input


CPCM Dielectric	-0.02698798Eh
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	-1554.03560670	Eh
Nuclear Repulsion	2729.17759781	Eh
Electronic Energy	-4283.21320451	Eh
One Electron Energy	-7550.72182775	Eh
Two Electron Energy	3267.50862324	Eh
Potential Energy	-3102.43444509	Eh
Kinetic Energy	1548.39883839	Eh
Virial Ratio	2.00364039
Dispersion correction	-0.034782538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.59025	22.46612	0.87587
y	17.35472	-16.65501	0.69971
z	2.76290	-1.31913	1.44376
μ [Debye]			4.64615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0356067	Eh
Final Single Point Energy	-1554.07038924
CPCM Dielectric	-0.02698798	Eh
Nuclear Repulsion	2729.17759781	Eh
Dispersion correction	-0.034782538	Eh

Report data

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