Pyrimidifen_CONF413_octanol

Title:	Pyrimidifen_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345728
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_CONF413_octanol
Cl	0.606308	-2.483561	-1.975883
O	2.251175	2.058213	-0.224826
O	-4.030927	2.069975	-0.564454
N	2.851985	-0.549375	-1.519896
N	3.111825	-1.038845	0.717222
N	1.756645	-2.634114	1.812735
C	-1.616287	0.579019	0.205716
C	-0.805983	0.838644	1.319829
C	0.504105	1.315098	1.152911
C	-3.038056	0.093242	0.319675
C	0.992994	1.550266	-0.138125
C	-1.093803	0.818230	-1.059333
C	-4.032874	1.218342	0.553541
C	0.189465	1.300035	-1.243438
C	-1.297314	0.603364	2.721177
C	1.360756	1.585293	2.357962
C	3.021707	1.923962	-1.403224
C	3.742045	0.586369	-1.483935
C	-4.817216	3.225989	-0.392032
C	2.476205	-1.244486	-0.435765
C	1.436313	-2.200030	-0.482578
C	1.099224	-2.878450	0.669091
C	-0.016626	-3.873530	0.738931
C	-4.788655	4.036651	-1.666426
C	-1.355220	-3.194528	1.021642
C	2.720138	-1.737830	1.764163
H	-3.155279	-0.634398	1.124551
H	-3.316338	-0.433536	-0.597002
H	-1.703178	0.617856	-1.932361
H	-3.768714	1.773112	1.465278
H	-5.034887	0.796466	0.718680
H	0.538063	1.470554	-2.252427
H	-2.337542	0.292417	2.762168
H	-0.711518	-0.171096	3.222418
H	-1.208105	1.503970	3.331626
H	1.026998	2.480262	2.890150
H	1.316341	0.763995	3.073947
H	2.406337	1.734045	2.103593
H	2.433840	2.103276	-2.306470
H	3.773749	2.713842	-1.360324
H	4.423859	0.474626	-0.643669
H	4.346676	0.586602	-2.393125
H	2.302339	-0.663099	-2.356968
H	-4.436784	3.826448	0.446269
H	-5.853178	2.957386	-0.141478
H	0.212827	-4.576068	1.540733
H	-0.082905	-4.449778	-0.184503
H	-5.205954	3.477148	-2.504979
H	-5.381792	4.942984	-1.542856
H	-3.772234	4.336442	-1.925877
H	-1.319345	-2.621830	1.949181
H	-1.638380	-2.518652	0.214984
H	-2.144305	-3.940093	1.121570
H	3.252053	-1.546265	2.690206

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	1.731837
O2	C11	1.359613
O2	C17	1.414343
O3	C19	1.408669
O3	C13	1.405416
N4	C20	1.341540
N4	C18	1.443404
N4	H43	1.007836
N5	C20	1.332546
N5	C26	1.318364
N6	C26	1.316815
N6	C22	1.341575
C7	C10	1.506782
C7	C8	1.401872
C7	C12	1.389446
C8	C15	1.503509
C8	C9	1.403995
C9	C11	1.400389
C9	C16	1.502998
C10	H28	1.093267
C10	H27	1.091342
C10	C13	1.519936
C11	C14	1.389241
C12	H29	1.083358
C12	C14	1.383043
C13	H31	1.099673
C13	H30	1.099461
C14	H32	1.081044
C15	H34	1.092789
C15	H33	1.086482
C15	H35	1.091649
C16	H37	1.090476
C16	H38	1.086310
C16	H36	1.093429
C17	H39	1.092517
C17	H40	1.091475
C17	C18	1.521367
C18	H42	1.091881
C18	H41	1.087844
C19	H45	1.099155
C19	H44	1.099103
C19	C24	1.510652
C20	C21	1.413022
C21	C22	1.378486
C22	C23	1.496724
C23	H46	1.090456
C23	C25	1.527352
C23	H47	1.090498
C24	H49	1.090193
C24	H48	1.091033
C24	H50	1.091009
C25	H51	1.090687
C25	H53	1.090187
C25	H52	1.089810
C26	H54	1.084982

Solvation input


CPCM Dielectric	-0.03030736Eh
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	-1554.03813752	Eh
Nuclear Repulsion	2715.47161886	Eh
Electronic Energy	-4269.50975639	Eh
One Electron Energy	-7524.39638435	Eh
Two Electron Energy	3254.88662796	Eh
Potential Energy	-3102.44624047	Eh
Kinetic Energy	1548.40810295	Eh
Virial Ratio	2.00363601
Dispersion correction	-0.034038282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.08243	24.69666	-0.38576
y	18.45754	-17.91375	0.54379
z	11.00709	-11.97892	-0.97184
μ [Debye]			2.99565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03813752	Eh
Final Single Point Energy	-1554.07217581
CPCM Dielectric	-0.03030736	Eh
Nuclear Repulsion	2715.47161886	Eh
Dispersion correction	-0.034038282	Eh

Report data

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