Pyrimidifen_CONF467_octanol

Title:	Pyrimidifen_CONF467_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345713
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_CONF467_octanol
Cl	1.390813	-0.148469	-2.780814
O	2.436193	1.472270	1.747907
O	-3.938059	0.946423	1.645885
N	3.255261	-0.282336	-0.419029
N	2.322687	-2.185539	0.474046
N	0.393260	-3.185140	-0.454457
C	-1.356168	0.708969	0.202561
C	-0.555856	1.724189	-0.336323
C	0.735349	1.954690	0.167840
C	-2.727693	0.383697	-0.331274
C	1.195358	1.197122	1.246795
C	-0.868309	-0.021107	1.282272
C	-3.835683	1.231441	0.273737
C	0.384013	0.221449	1.814304
C	-1.027324	2.566726	-1.488047
C	1.610387	2.994153	-0.470024
C	3.316616	0.385767	1.991191
C	4.082082	-0.029939	0.741265
C	-4.909714	1.723409	2.307258
C	2.325683	-1.248600	-0.475035
C	1.352508	-1.303641	-1.493114
C	0.375482	-2.277136	-1.437523
C	-0.725745	-2.349532	-2.455616
C	-4.992246	1.290445	3.751893
C	-1.820296	-3.352955	-2.139170
C	1.370907	-3.095991	0.424964
H	-2.951539	-0.669632	-0.138654
H	-2.769453	0.499611	-1.416188
H	-1.479248	-0.803082	1.717105
H	-4.784056	1.013400	-0.238985
H	-3.627685	2.299671	0.112064
H	0.719623	-0.353577	2.667759
H	-2.093858	2.472301	-1.675448
H	-0.828589	3.625887	-1.317933
H	-0.512472	2.294752	-2.413765
H	1.632702	2.880816	-1.555197
H	1.247131	4.005572	-0.269810
H	2.636999	2.949312	-0.115817
H	4.037422	0.728546	2.735750
H	2.792270	-0.467865	2.421820
H	4.680515	-0.910217	0.987215
H	4.779732	0.756220	0.454116
H	3.173428	0.475111	-1.078427
H	-5.891192	1.607362	1.825456
H	-4.655667	2.791230	2.246760
H	-0.282049	-2.580586	-3.429341
H	-1.162474	-1.353621	-2.570877
H	-5.732642	1.894942	4.276928
H	-5.293503	0.245328	3.839837
H	-4.036535	1.416672	4.263345
H	-1.444657	-4.374844	-2.101536
H	-2.304559	-3.140901	-1.185666
H	-2.586682	-3.311166	-2.914034
H	1.392549	-3.850591	1.204207

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	1.730335
O2	C17	1.419444
O2	C11	1.366196
O3	C13	1.405171
O3	C19	1.408984
N4	C18	1.446934
N4	C20	1.341983
N4	H43	1.007585
N5	C26	1.318035
N5	C20	1.333649
N6	C22	1.338359
N6	C26	1.317999
C7	C12	1.391687
C7	C10	1.507270
C7	C8	1.400559
C8	C15	1.502870
C8	C9	1.405177
C9	C16	1.501015
C9	C11	1.396303
C10	H27	1.093943
C10	H28	1.091888
C10	C13	1.520641
C11	C14	1.390067
C12	H29	1.083426
C12	C14	1.382101
C13	H31	1.100235
C13	H30	1.099926
C14	H32	1.082439
C15	H35	1.093616
C15	H34	1.090989
C15	H33	1.086982
C16	H36	1.091304
C16	H37	1.093165
C16	H38	1.086925
C17	C18	1.523504
C17	H39	1.091525
C17	H40	1.090444
C18	H42	1.089594
C18	H41	1.092476
C19	H45	1.099291
C19	H44	1.099499
C19	C24	1.510377
C20	C21	1.409462
C21	C22	1.380349
C22	C23	1.501484
C23	H47	1.093552
C23	C25	1.518235
C23	H46	1.094711
C24	H48	1.090534
C24	H50	1.091284
C24	H49	1.091219
C25	H52	1.090251
C25	H51	1.089393
C25	H53	1.090646
C26	H54	1.084947

Solvation input


CPCM Dielectric	-0.02771739Eh
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	-1554.03644095	Eh
Nuclear Repulsion	2733.34314421	Eh
Electronic Energy	-4287.37958516	Eh
One Electron Energy	-7559.74513949	Eh
Two Electron Energy	3272.36555433	Eh
Potential Energy	-3102.42603718	Eh
Kinetic Energy	1548.38959623	Eh
Virial Ratio	2.00364691
Dispersion correction	-0.034565291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.32470	26.47009	0.14540
y	9.91980	-8.75601	1.16379
z	9.75473	-10.59196	-0.83723
μ [Debye]			3.66275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03644095	Eh
Final Single Point Energy	-1554.07100624
CPCM Dielectric	-0.02771739	Eh
Nuclear Repulsion	2733.34314421	Eh
Dispersion correction	-0.034565291	Eh

Report data

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