Pyrimidifen_CONF44_octanol

Title:	Pyrimidifen_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345723
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_CONF44_octanol
Cl	1.440144	-2.012860	2.048075
O	2.629605	2.224235	-0.618331
O	-4.731716	0.809836	1.389975
N	3.480546	-0.500376	0.440639
N	2.597232	-1.078094	-1.612111
N	0.591159	-2.312646	-1.800633
C	-1.121003	0.787432	0.472843
C	-0.782975	0.980925	-0.873296
C	0.490090	1.457502	-1.224555
C	-2.462481	0.261803	0.915018
C	1.416299	1.752869	-0.218185
C	-0.183970	1.117200	1.445244
C	-3.501749	1.369622	0.991232
C	1.069454	1.599756	1.118539
C	-1.753181	0.666816	-1.978108
C	0.840663	1.665218	-2.670145
C	3.799805	1.945013	0.130699
C	4.337729	0.538141	-0.085303
C	-5.731395	1.754666	1.703908
C	2.539376	-1.133186	-0.281059
C	1.493387	-1.857448	0.325405
C	0.506173	-2.406034	-0.468474
C	-0.682801	-3.104717	0.124162
C	-6.244966	2.541716	0.512565
C	-1.764243	-3.476139	-0.874354
C	1.638725	-1.677406	-2.288205
H	-2.358332	-0.192501	1.903461
H	-2.818475	-0.528100	0.248925
H	-0.435695	0.983310	2.490812
H	-3.584929	1.869731	0.017267
H	-3.171006	2.133372	1.710528
H	1.763596	1.837839	1.913217
H	-1.396233	-0.159886	-2.597607
H	-2.738623	0.390399	-1.612558
H	-1.888062	1.521027	-2.644738
H	0.517354	0.827837	-3.289165
H	0.348692	2.556367	-3.070885
H	1.908785	1.789536	-2.826575
H	4.549855	2.653432	-0.225347
H	3.663717	2.143575	1.197785
H	5.305794	0.475460	0.416430
H	4.510955	0.356238	-1.143884
H	3.357916	-0.497030	1.441883
H	-5.372086	2.448268	2.477181
H	-6.552281	1.184786	2.145136
H	-1.106325	-2.466311	0.904389
H	-0.334807	-4.001603	0.646487
H	-6.594847	1.879194	-0.280972
H	-7.088218	3.160657	0.823318
H	-5.491141	3.209469	0.093574
H	-2.153167	-2.601530	-1.396513
H	-1.406899	-4.179770	-1.625189
H	-2.597667	-3.945572	-0.350832
H	1.714373	-1.626845	-3.369245

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	1.730485
O2	C11	1.361769
O2	C17	1.417173
O3	C13	1.408962
O3	C19	1.410892
N4	C20	1.344283
N4	C18	1.445647
N4	H43	1.008731
N5	C20	1.333447
N5	C26	1.317199
N6	C26	1.318579
N6	C22	1.338130
C7	C10	1.507106
C7	C8	1.401354
C7	C12	1.390087
C8	C15	1.503520
C8	C9	1.403995
C9	C11	1.399245
C9	C16	1.501925
C10	H27	1.092821
C10	H28	1.092867
C10	C13	1.520904
C11	C14	1.389452
C12	C14	1.382269
C12	H29	1.083746
C13	H31	1.100042
C13	H30	1.098014
C14	H32	1.081679
C15	H33	1.092990
C15	H34	1.086798
C15	H35	1.091909
C16	H36	1.090377
C16	H38	1.086651
C16	H37	1.093972
C17	H40	1.093901
C17	H39	1.091422
C17	C18	1.521614
C18	H41	1.092161
C18	H42	1.087975
C19	H44	1.099153
C19	H45	1.092382
C19	C24	1.517399
C20	C21	1.409414
C21	C22	1.380501
C22	C23	1.501011
C23	H47	1.094682
C23	H46	1.093476
C23	C25	1.518060
C24	H49	1.091205
C24	H50	1.090734
C24	H48	1.091354
C25	H53	1.090430
C25	H51	1.090345
C25	H52	1.089286
C26	H54	1.084862

Solvation input


CPCM Dielectric	-0.02781654Eh
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	-1554.03431404	Eh
Nuclear Repulsion	2727.65420397	Eh
Electronic Energy	-4281.68851800	Eh
One Electron Energy	-7548.09012790	Eh
Two Electron Energy	3266.40160990	Eh
Potential Energy	-3102.42492723	Eh
Kinetic Energy	1548.39061319	Eh
Virial Ratio	2.00364488
Dispersion correction	-0.035510447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.07804	30.83086	0.75282
y	13.81798	-12.81367	1.00430
z	-8.29166	9.48964	1.19798
μ [Debye]			4.41024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03431404	Eh
Final Single Point Energy	-1554.06982448
CPCM Dielectric	-0.02781654	Eh
Nuclear Repulsion	2727.65420397	Eh
Dispersion correction	-0.035510447	Eh

Report data

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