Pyrimidifen_CONF260_octanol

Title:	Pyrimidifen_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345752
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_CONF260_octanol
Cl	0.675846	-0.966514	-2.422397
O	2.909639	2.112609	0.753766
O	-4.767943	1.232726	1.492531
N	3.168288	-0.297687	-0.873247
N	2.746190	-1.762800	0.847611
N	0.727130	-2.983302	0.983245
C	-1.083660	0.934875	0.753830
C	-0.559695	1.673010	-0.314633
C	0.794636	2.047488	-0.321846
C	-2.520237	0.487595	0.812125
C	1.604243	1.708557	0.763845
C	-0.249727	0.626490	1.824931
C	-3.415486	1.599844	1.360400
C	1.075813	1.015331	1.846403
C	-1.405266	2.060819	-1.494958
C	1.358754	2.781860	-1.503980
C	3.908334	1.143014	1.034222
C	4.284604	0.320909	-0.192385
C	-5.480545	1.178406	0.274310
C	2.366195	-1.210236	-0.304499
C	1.136345	-1.597435	-0.878292
C	0.321957	-2.468311	-0.187487
C	-1.015825	-2.909411	-0.694720
C	-6.944271	0.951432	0.573333
C	-0.898248	-4.113007	-1.627816
C	1.916503	-2.618192	1.414515
H	-2.600567	-0.383002	1.468669
H	-2.867765	0.162427	-0.171226
H	-0.648078	0.068035	2.664422
H	-3.318589	2.500546	0.736769
H	-3.068683	1.870680	2.361389
H	1.689958	0.771938	2.704098
H	-2.451533	1.788622	-1.379568
H	-1.372981	3.138312	-1.670497
H	-1.049309	1.585193	-2.411817
H	0.898272	3.765714	-1.624728
H	2.431499	2.938747	-1.423916
H	1.174433	2.237235	-2.432741
H	4.792736	1.692282	1.361715
H	3.613576	0.488498	1.855968
H	5.011487	-0.433500	0.116257
H	4.778902	0.954072	-0.928036
H	2.815373	0.189065	-1.680612
H	-5.107917	0.373721	-0.372044
H	-5.351760	2.116513	-0.283659
H	-1.522891	-2.091756	-1.208941
H	-1.627337	-3.175827	0.168150
H	-7.101800	0.014243	1.109627
H	-7.360910	1.763365	1.171675
H	-7.509090	0.899341	-0.357962
H	-0.318033	-3.878752	-2.520689
H	-0.419395	-4.955173	-1.127218
H	-1.886646	-4.437823	-1.952916
H	2.251406	-3.060915	2.346592

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	1.730428
O2	C17	1.419916
O2	C11	1.366535
O3	C19	1.412379
O3	C13	1.407613
N4	H43	1.006635
N4	C18	1.446511
N4	C20	1.341482
N5	C26	1.319642
N5	C20	1.333072
N6	C22	1.341639
N6	C26	1.316779
C7	C8	1.400356
C7	C10	1.505726
C7	C12	1.392050
C8	C15	1.502848
C8	C9	1.405168
C9	C16	1.501656
C9	C11	1.396088
C10	H28	1.092469
C10	H27	1.093363
C10	C13	1.529436
C11	C14	1.389868
C12	C14	1.381562
C12	H29	1.084113
C13	H30	1.099804
C13	H31	1.093437
C14	H32	1.082615
C15	H34	1.092176
C15	H33	1.087235
C15	H35	1.092500
C16	H37	1.087109
C16	H38	1.092331
C16	H36	1.092974
C17	H39	1.091382
C17	H40	1.091119
C17	C18	1.523811
C18	H41	1.092132
C18	H42	1.089224
C19	C24	1.511101
C19	H45	1.099072
C19	H44	1.097335
C20	C21	1.411273
C21	C22	1.377993
C22	C23	1.497169
C23	C25	1.527461
C23	H46	1.090917
C23	H47	1.090628
C24	H49	1.091255
C24	H50	1.090433
C24	H48	1.091215
C25	H51	1.090297
C25	H52	1.090478
C25	H53	1.090012
C26	H54	1.084865

Solvation input


CPCM Dielectric	-0.02701360Eh
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	-1554.03560602	Eh
Nuclear Repulsion	2716.09593267	Eh
Electronic Energy	-4270.13153869	Eh
One Electron Energy	-7524.19020988	Eh
Two Electron Energy	3254.05867120	Eh
Potential Energy	-3102.42981091	Eh
Kinetic Energy	1548.39420489	Eh
Virial Ratio	2.00364339
Dispersion correction	-0.034684134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.62024	26.22820	0.60796
y	7.86272	-7.30038	0.56234
z	0.17956	-1.78875	-1.60919
μ [Debye]			4.60011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03560602	Eh
Final Single Point Energy	-1554.07029015
CPCM Dielectric	-0.0270136	Eh
Nuclear Repulsion	2716.09593267	Eh
Dispersion correction	-0.034684134	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License