Pyrimidifen_CONF83_octanol

Title:	Pyrimidifen_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345689
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_CONF83_octanol
Cl	2.687794	-3.115145	0.714409
O	2.708340	1.587124	0.554017
O	-3.420001	1.117098	-1.203171
N	2.907244	-0.731334	-1.097108
N	0.649031	-0.598956	-1.545048
N	-0.908322	-2.100243	-0.595070
C	-1.259821	2.762583	0.128887
C	-0.883318	1.820759	1.096558
C	0.459211	1.420714	1.210567
C	-2.678955	3.207170	-0.120743
C	1.421406	1.982669	0.367656
C	-0.270481	3.299172	-0.691201
C	-3.312064	2.514486	-1.325650
C	1.055860	2.926906	-0.583417
C	-1.881148	1.194516	2.030712
C	0.854418	0.389490	2.228794
C	3.608990	1.559910	-0.535952
C	3.206527	0.577014	-1.628515
C	-4.534076	0.675302	-0.457318
C	1.661561	-1.202453	-0.923391
C	1.387672	-2.327368	-0.114758
C	0.083833	-2.750991	0.029470
C	-0.310595	-3.896259	0.911000
C	-4.609897	-0.831621	-0.531088
C	-0.515527	-3.450319	2.357297
C	-0.564600	-1.070095	-1.343377
H	-2.684398	4.278224	-0.342280
H	-3.312594	3.087887	0.758468
H	-0.543441	4.038198	-1.436352
H	-2.694807	2.701192	-2.208838
H	-4.295397	2.962672	-1.524596
H	1.788791	3.382333	-1.236886
H	-1.529051	1.216079	3.063156
H	-2.845995	1.693253	2.017261
H	-2.058799	0.144799	1.781950
H	0.131436	-0.424945	2.274468
H	1.825678	-0.052305	2.020386
H	0.907422	0.817140	3.234281
H	3.763236	2.550390	-0.976659
H	4.562299	1.258232	-0.098894
H	4.038762	0.506675	-2.332592
H	2.345165	0.931156	-2.189648
H	3.649878	-1.182578	-0.585290
H	-5.456688	1.115316	-0.860692
H	-4.466532	0.993875	0.589866
H	0.435414	-4.690769	0.871277
H	-1.242393	-4.309834	0.524280
H	-4.738468	-1.173896	-1.559164
H	-3.713938	-1.303643	-0.124745
H	-5.463726	-1.186691	0.046905
H	-0.838663	-4.292403	2.970003
H	0.402268	-3.057030	2.794813
H	-1.282079	-2.677735	2.426040
H	-1.369887	-0.548511	-1.847913

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	1.731597
O2	C17	1.414194
O2	C11	1.359186
O3	C13	1.406892
O3	C19	1.411610
N4	C20	1.343077
N4	H43	1.008506
N4	C18	1.443516
N5	C20	1.332623
N5	C26	1.317400
N6	C26	1.318830
N6	C22	1.340856
C7	C10	1.507950
C7	C8	1.401847
C7	C12	1.392575
C8	C15	1.503492
C8	C9	1.405496
C9	C11	1.397180
C9	C16	1.502131
C10	H28	1.090293
C10	H27	1.093739
C10	C13	1.527232
C11	C14	1.389153
C12	C14	1.381803
C12	H29	1.084397
C13	H30	1.093566
C13	H31	1.098815
C14	H32	1.082416
C15	H33	1.091044
C15	H34	1.086209
C15	H35	1.093320
C16	H37	1.087181
C16	H36	1.089997
C16	H38	1.093937
C17	H40	1.091250
C17	H39	1.095018
C17	C18	1.523731
C18	H41	1.092377
C18	H42	1.087305
C19	H44	1.098879
C19	C24	1.510632
C19	H45	1.096652
C20	C21	1.412210
C21	C22	1.378497
C22	C23	1.498101
C23	C25	1.527297
C23	H46	1.090575
C23	H47	1.090341
C24	H49	1.091175
C24	H48	1.091157
C24	H50	1.090493
C25	H52	1.090158
C25	H53	1.090511
C25	H51	1.090381
C26	H54	1.084017

Solvation input


CPCM Dielectric	-0.02985340Eh
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	-1554.03558551	Eh
Nuclear Repulsion	2736.61107556	Eh
Electronic Energy	-4290.64666108	Eh
One Electron Energy	-7567.03078396	Eh
Two Electron Energy	3276.38412288	Eh
Potential Energy	-3102.43324977	Eh
Kinetic Energy	1548.39766426	Eh
Virial Ratio	2.00364113
Dispersion correction	-0.035380949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.49470	28.25700	0.76230
y	10.73751	-10.16198	0.57553
z	6.36640	-6.17828	0.18813
μ [Debye]			2.47447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03558551	Eh
Final Single Point Energy	-1554.07096646
CPCM Dielectric	-0.0298534	Eh
Nuclear Repulsion	2736.61107556	Eh
Dispersion correction	-0.035380949	Eh

Report data

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