Pyrimidifen_CONF266_octanol

Title:	Pyrimidifen_CONF266_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345750
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_CONF266_octanol
Cl	1.058539	-0.652539	-2.688150
O	2.748434	1.921483	1.182401
O	-4.892379	0.708674	0.698252
N	3.312396	-0.201310	-0.739323
N	2.712583	-1.914720	0.670816
N	0.726593	-3.153393	0.355079
C	-1.174379	0.705545	0.488702
C	-0.547798	1.616007	-0.370898
C	0.784001	2.004667	-0.145121
C	-2.591641	0.232859	0.290017
C	1.467047	1.501585	0.963739
C	-0.467559	0.235966	1.592217
C	-3.589051	1.199868	0.909997
C	0.832240	0.632154	1.843410
C	-1.252647	2.183963	-1.569640
C	1.459193	2.937788	-1.107429
C	3.739576	0.939961	1.447536
C	4.304419	0.322378	0.174815
C	-5.919387	1.598111	1.080528
C	2.469150	-1.197206	-0.426923
C	1.338480	-1.505087	-1.209147
C	0.461953	-2.475730	-0.767867
C	-0.803368	-2.796655	-1.509249
C	-6.073182	1.763968	2.580548
C	-1.740203	-3.742804	-0.779258
C	1.840022	-2.848938	0.990864
H	-2.710024	-0.747199	0.759929
H	-2.821576	0.096547	-0.768949
H	-0.945975	-0.458876	2.272970
H	-3.475271	2.199373	0.464261
H	-3.366171	1.306463	1.979877
H	1.342687	0.258676	2.721928
H	-1.233743	3.275612	-1.561955
H	-0.770061	1.870890	-2.498595
H	-2.295380	1.884113	-1.634747
H	0.991413	3.925414	-1.103817
H	2.512104	3.082423	-0.880329
H	1.391398	2.567096	-2.132371
H	4.551759	1.450853	1.967790
H	3.367750	0.164371	2.118086
H	5.012129	-0.457864	0.463459
H	4.868527	1.069410	-0.382261
H	3.057376	0.399590	-1.506083
H	-6.841922	1.187634	0.663712
H	-5.767541	2.580878	0.612732
H	-0.537757	-3.215839	-2.484970
H	-1.325119	-1.861918	-1.731830
H	-6.217754	0.800968	3.073328
H	-5.216133	2.258243	3.039903
H	-6.950746	2.378012	2.789746
H	-2.645555	-3.886893	-1.369549
H	-1.291675	-4.722051	-0.617029
H	-2.038982	-3.349102	0.192459
H	2.063127	-3.424732	1.882863

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	1.729929
O2	C17	1.419875
O2	C11	1.366045
O3	C13	1.408819
O3	C19	1.411375
N4	C18	1.447068
N4	C20	1.341815
N4	H43	1.006994
N5	C26	1.317785
N5	C20	1.333835
N6	C22	1.338009
N6	C26	1.317816
C7	C10	1.507163
C7	C8	1.400163
C7	C12	1.392065
C8	C15	1.502121
C8	C9	1.405603
C9	C11	1.396142
C9	C16	1.500878
C10	H27	1.093319
C10	H28	1.092181
C10	C13	1.521285
C11	C14	1.390220
C12	C14	1.381861
C12	H29	1.084026
C13	H31	1.098035
C13	H30	1.100289
C14	H32	1.082514
C15	H33	1.091840
C15	H35	1.086941
C15	H34	1.092640
C16	H37	1.086791
C16	H36	1.092811
C16	H38	1.092023
C17	C18	1.523245
C17	H39	1.091474
C17	H40	1.090611
C18	H42	1.089316
C18	H41	1.092221
C19	H44	1.092382
C19	H45	1.098964
C19	C24	1.516978
C20	C21	1.408929
C21	C22	1.380281
C22	C23	1.501225
C23	H46	1.094667
C23	H47	1.093389
C23	C25	1.518468
C24	H49	1.090801
C24	H50	1.091298
C24	H48	1.091376
C25	H53	1.090185
C25	H51	1.090352
C25	H52	1.089229
C26	H54	1.084886

Solvation input


CPCM Dielectric	-0.02615261Eh
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	-1554.03506128	Eh
Nuclear Repulsion	2714.14556114	Eh
Electronic Energy	-4268.18062242	Eh
One Electron Energy	-7520.69941953	Eh
Two Electron Energy	3252.51879711	Eh
Potential Energy	-3102.42855766	Eh
Kinetic Energy	1548.39349637	Eh
Virial Ratio	2.00364350
Dispersion correction	-0.034613909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.32949	27.84714	0.51765
y	11.15186	-9.90143	1.25042
z	9.64587	-10.14121	-0.49534
μ [Debye]			3.66309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03506128	Eh
Final Single Point Energy	-1554.06967519
CPCM Dielectric	-0.02615261	Eh
Nuclear Repulsion	2714.14556114	Eh
Dispersion correction	-0.034613909	Eh

Report data

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