Pyrimidifen_CONF359_octanol

Title:	Pyrimidifen_CONF359_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345731
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_CONF359_octanol
Cl	0.965919	-2.023470	1.486284
O	2.704125	2.343809	-0.351854
O	-4.901813	1.751695	0.914260
N	3.192126	-0.543252	0.106752
N	2.800995	-1.447953	-1.967648
N	1.047694	-2.983465	-2.355846
C	-1.227150	1.152816	0.331120
C	-0.413593	1.582907	1.387390
C	0.921767	1.949148	1.153398
C	-2.672164	0.772539	0.519864
C	1.426106	1.909713	-0.149167
C	-0.686322	1.113510	-0.950558
C	-3.562023	2.015323	0.574620
C	0.619157	1.494584	-1.201757
C	-0.922228	1.641846	2.800223
C	1.792936	2.362551	2.305389
C	3.575157	1.567576	-1.158772
C	4.171086	0.391916	-0.399818
C	-5.647775	1.088278	-0.084522
C	2.475715	-1.359435	-0.677251
C	1.393039	-2.123125	-0.188648
C	0.690849	-2.922703	-1.063883
C	-0.518955	-3.707725	-0.663679
C	-7.105455	1.092675	0.314032
C	-1.775016	-2.839471	-0.715949
C	2.077813	-2.251574	-2.724218
H	-2.816558	0.182325	1.428095
H	-2.978035	0.134529	-0.312647
H	-1.304650	0.783522	-1.777620
H	-3.500155	2.542994	-0.388148
H	-3.187081	2.703812	1.336486
H	0.993481	1.471542	-2.217178
H	-0.829524	2.647439	3.216417
H	-1.966091	1.353667	2.892927
H	-0.349521	0.980566	3.455109
H	2.818438	2.558064	2.003998
H	1.419053	3.269776	2.786414
H	1.820825	1.591434	3.078528
H	3.087601	1.226812	-2.074318
H	4.386590	2.232907	-1.458354
H	4.738130	0.753249	0.457457
H	4.876801	-0.117921	-1.057747
H	2.890232	-0.416607	1.058071
H	-5.305843	0.054082	-0.217368
H	-5.520029	1.590091	-1.053793
H	-0.399941	-4.127158	0.336116
H	-0.621888	-4.544246	-1.355230
H	-7.491896	2.108790	0.407416
H	-7.699023	0.577790	-0.441943
H	-7.261520	0.578041	1.263662
H	-1.729906	-2.028770	0.011299
H	-1.909778	-2.399728	-1.704887
H	-2.660120	-3.435650	-0.493141
H	2.367427	-2.311013	-3.768065

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	1.731404
O2	C11	1.364864
O2	C17	1.418574
O3	C19	1.412143
O3	C13	1.407086
N4	C20	1.339425
N4	C18	1.445515
N4	H43	1.006075
N5	C20	1.333704
N5	C26	1.319544
N6	C22	1.341715
N6	C26	1.316248
C7	C12	1.391667
C7	C8	1.400914
C7	C10	1.506088
C8	C15	1.502758
C8	C9	1.404304
C9	C11	1.397351
C9	C16	1.502305
C10	H27	1.092742
C10	H28	1.092560
C10	C13	1.529496
C11	C14	1.389764
C12	H29	1.084091
C12	C14	1.382966
C13	H31	1.093178
C13	H30	1.099630
C14	H32	1.082464
C15	H33	1.092259
C15	H34	1.086872
C15	H35	1.092776
C16	H36	1.086608
C16	H38	1.092311
C16	H37	1.092809
C17	H39	1.091813
C17	H40	1.091255
C17	C18	1.520960
C18	H41	1.089505
C18	H42	1.091255
C19	H45	1.098918
C19	C24	1.511190
C19	H44	1.097327
C20	C21	1.412141
C21	C22	1.377836
C22	C23	1.496679
C23	H46	1.090724
C23	H47	1.090232
C23	C25	1.527837
C24	H48	1.091122
C24	H49	1.090380
C24	H50	1.091330
C25	H52	1.090657
C25	H53	1.090175
C25	H51	1.090028
C26	H54	1.084908

Solvation input


CPCM Dielectric	-0.02655503Eh
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	-1554.03756561	Eh
Nuclear Repulsion	2667.52028899	Eh
Electronic Energy	-4221.55785460	Eh
One Electron Energy	-7426.94895968	Eh
Two Electron Energy	3205.39110508	Eh
Potential Energy	-3102.43090786	Eh
Kinetic Energy	1548.39334225	Eh
Virial Ratio	2.00364521
Dispersion correction	-0.032593014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.99068	28.57345	0.58277
y	12.53136	-12.49404	0.03731
z	3.00313	-2.56244	0.44070
μ [Debye]			1.85955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03756561	Eh
Final Single Point Energy	-1554.07015862
CPCM Dielectric	-0.02655503	Eh
Nuclear Repulsion	2667.52028899	Eh
Dispersion correction	-0.032593014	Eh

Report data

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