Pyrimidifen_CONF473_octanol

Title:	Pyrimidifen_CONF473_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345710
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_CONF473_octanol
Cl	-0.145330	-0.818966	-2.135333
O	3.178198	2.070716	0.439101
O	-4.232805	-0.020526	1.227055
N	2.665312	-0.322168	-1.187834
N	2.619898	-1.912878	0.468822
N	0.698668	-3.220738	0.897207
C	-0.861979	1.644183	1.346363
C	-0.458668	2.304736	0.178389
C	0.905426	2.427541	-0.133446
C	-2.309001	1.428804	1.702175
C	1.857824	1.890348	0.735194
C	0.115953	1.118588	2.185689
C	-2.874542	0.228099	0.943108
C	1.462502	1.240746	1.898322
C	-1.455970	2.880264	-0.786920
C	1.320527	3.116400	-1.401480
C	4.035773	0.941372	0.470592
C	3.983481	0.144623	-0.824354
C	-5.153036	0.783081	0.514415
C	1.997514	-1.271805	-0.521185
C	0.664168	-1.619866	-0.831108
C	0.039468	-2.601969	-0.094211
C	-1.357105	-3.066840	-0.367679
C	-5.361611	0.332104	-0.918899
C	-1.386410	-4.150337	-1.443600
C	1.941726	-2.844380	1.112248
H	-2.902184	2.323922	1.500627
H	-2.394916	1.238815	2.774687
H	-0.183534	0.608809	3.094224
H	-2.323149	-0.666399	1.245386
H	-2.702073	0.350382	-0.133601
H	2.194553	0.839815	2.587888
H	-2.483693	2.792751	-0.443187
H	-1.268985	3.940807	-0.969233
H	-1.400094	2.383143	-1.758314
H	1.001717	4.161439	-1.412342
H	2.397396	3.109423	-1.546853
H	0.867521	2.645923	-2.277027
H	5.049781	1.324526	0.598201
H	3.825244	0.296717	1.325580
H	4.676122	-0.694913	-0.735950
H	4.335050	0.759936	-1.651899
H	2.167998	0.210800	-1.882071
H	-4.858866	1.839851	0.532768
H	-6.097673	0.715160	1.058984
H	-1.993664	-2.233553	-0.666906
H	-1.764271	-3.466457	0.561590
H	-5.688656	-0.707963	-0.963554
H	-6.133262	0.944624	-1.388181
H	-4.457938	0.432103	-1.522306
H	-0.776770	-5.008015	-1.157519
H	-2.406686	-4.503257	-1.595280
H	-1.018498	-3.779477	-2.400631
H	2.472777	-3.354223	1.909026

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	1.731396
O2	C17	1.418395
O2	C11	1.365134
O3	C13	1.409723
O3	C19	1.414378
N4	C20	1.338725
N4	C18	1.444846
N4	H43	1.006648
N5	C20	1.333586
N5	C26	1.319701
N6	C26	1.316465
N6	C22	1.341764
C7	C10	1.505610
C7	C8	1.401126
C7	C12	1.391786
C8	C15	1.502553
C8	C9	1.404662
C9	C16	1.501581
C9	C11	1.396486
C10	H28	1.092593
C10	H27	1.092577
C10	C13	1.528958
C11	C14	1.389651
C12	H29	1.083976
C12	C14	1.382279
C13	H30	1.093404
C13	H31	1.097270
C14	H32	1.082657
C15	H35	1.092638
C15	H33	1.087210
C15	H34	1.092224
C16	H37	1.086659
C16	H38	1.092312
C16	H36	1.092641
C17	H39	1.091468
C17	H40	1.091287
C17	C18	1.521325
C18	H42	1.089514
C18	H41	1.091965
C19	H44	1.097103
C19	H45	1.092478
C19	C24	1.516995
C20	C21	1.412448
C21	C22	1.377604
C22	C23	1.497099
C23	H46	1.090464
C23	H47	1.090421
C23	C25	1.527230
C24	H50	1.091203
C24	H48	1.091188
C24	H49	1.091261
C25	H53	1.090323
C25	H51	1.090465
C25	H52	1.090194
C26	H54	1.084809

Solvation input


CPCM Dielectric	-0.02773152Eh
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	-1554.03586841	Eh
Nuclear Repulsion	2726.96444876	Eh
Electronic Energy	-4281.00031717	Eh
One Electron Energy	-7545.85102422	Eh
Two Electron Energy	3264.85070704	Eh
Potential Energy	-3102.43103615	Eh
Kinetic Energy	1548.39516774	Eh
Virial Ratio	2.00364293
Dispersion correction	-0.034278984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.63221	20.93688	0.30467
y	7.66023	-6.66202	0.99821
z	-1.65250	0.08852	-1.56398
μ [Debye]			4.77918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03586841	Eh
Final Single Point Energy	-1554.0701474
CPCM Dielectric	-0.02773152	Eh
Nuclear Repulsion	2726.96444876	Eh
Dispersion correction	-0.034278984	Eh

Report data

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