Pyrimidifen_CONF182_octanol

Title:	Pyrimidifen_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345777
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_CONF182_octanol
Cl	3.031293	-2.981689	-0.501682
O	2.872052	1.750629	-0.503656
O	-4.805890	1.780335	0.455098
N	3.021062	-0.517634	1.206417
N	0.751536	-0.554019	1.622482
N	-0.660833	-2.212577	0.706477
C	-1.232839	2.382681	-0.406274
C	-0.662249	1.479374	-1.315246
C	0.722931	1.258622	-1.318196
C	-2.717264	2.624349	-0.321908
C	1.532084	1.968956	-0.426470
C	-0.396094	3.061278	0.472835
C	-3.424943	1.512659	0.437719
C	0.974153	2.870966	0.469134
C	-1.506973	0.709135	-2.291454
C	1.328537	0.266286	-2.269395
C	3.657103	1.800154	0.671495
C	3.214279	0.808298	1.741450
C	-5.551933	0.799800	1.140355
C	1.820717	-1.093427	1.036482
C	1.653920	-2.266367	0.267910
C	0.392787	-2.803480	0.123799
C	0.113023	-4.018914	-0.704484
C	-7.016276	1.168179	1.093558
C	-0.087990	-3.668680	-2.177458
C	-0.415344	-1.131529	1.419233
H	-3.159909	2.724028	-1.316207
H	-2.897100	3.571926	0.191682
H	-0.826123	3.763626	1.177479
H	-3.025676	1.455547	1.461006
H	-3.225840	0.539075	-0.032983
H	1.591364	3.429850	1.160957
H	-1.546805	-0.352488	-2.033795
H	-2.533426	1.065223	-2.335557
H	-1.103514	0.771200	-3.303536
H	0.727049	-0.640281	-2.337656
H	1.400493	0.672720	-3.282137
H	2.331302	-0.032486	-1.973981
H	4.668858	1.562677	0.338460
H	3.694444	2.804611	1.106692
H	2.292094	1.124002	2.222373
H	3.986489	0.790706	2.514471
H	3.806938	-0.925828	0.724120
H	-5.216632	0.720222	2.184041
H	-5.397161	-0.188332	0.684843
H	-0.792541	-4.485674	-0.316070
H	0.918458	-4.747641	-0.605534
H	-7.202401	2.130774	1.572335
H	-7.383008	1.218812	0.067246
H	-7.604661	0.416279	1.620038
H	-0.331776	-4.565376	-2.747864
H	-0.907725	-2.961240	-2.307355
H	0.809362	-3.232468	-2.616630
H	-1.268926	-0.659339	1.894562

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	1.732372
O2	C17	1.414121
O2	C11	1.359830
O3	C13	1.406758
O3	C19	1.409825
N4	C20	1.342104
N4	H43	1.008382
N4	C18	1.442806
N5	C20	1.333231
N5	C26	1.317739
N6	C26	1.317934
N6	C22	1.341192
C7	C10	1.506333
C7	C8	1.402771
C7	C12	1.390492
C8	C15	1.503266
C8	C9	1.402663
C9	C16	1.502088
C9	C11	1.398027
C10	C13	1.521084
C10	H27	1.092932
C10	H28	1.092711
C11	C14	1.388170
C12	H29	1.083855
C12	C14	1.383405
C13	H30	1.099906
C13	H31	1.099576
C14	H32	1.082552
C15	H34	1.087359
C15	H35	1.091303
C15	H33	1.093169
C16	H37	1.093624
C16	H38	1.087231
C16	H36	1.090097
C17	C18	1.524689
C17	H40	1.095319
C17	H39	1.091309
C18	H42	1.092785
C18	H41	1.086914
C19	H45	1.099022
C19	H44	1.099109
C19	C24	1.510693
C20	C21	1.412201
C21	C22	1.378301
C22	C23	1.497198
C23	C25	1.527325
C23	H47	1.090669
C23	H46	1.090310
C24	H48	1.091082
C24	H49	1.091042
C24	H50	1.090290
C25	H51	1.090348
C25	H53	1.090135
C25	H52	1.090555
C26	H54	1.085128

Solvation input


CPCM Dielectric	-0.02868757Eh
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	-1554.03905546	Eh
Nuclear Repulsion	2667.79496654	Eh
Electronic Energy	-4221.83402200	Eh
One Electron Energy	-7428.13472034	Eh
Two Electron Energy	3206.30069834	Eh
Potential Energy	-3102.43578457	Eh
Kinetic Energy	1548.39672912	Eh
Virial Ratio	2.00364398
Dispersion correction	-0.032943391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.55847	32.06686	1.50840
y	9.39781	-9.77331	-0.37550
z	-4.96416	5.39834	0.43418
μ [Debye]			4.10228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03905546	Eh
Final Single Point Energy	-1554.07199885
CPCM Dielectric	-0.02868757	Eh
Nuclear Repulsion	2667.79496654	Eh
Dispersion correction	-0.032943391	Eh

Report data

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