Pyrimidifen_CONF166_octanol

Title:	Pyrimidifen_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345783
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_CONF166_octanol
Cl	0.861451	-2.308746	1.760634
O	2.406412	2.176652	-0.219155
O	-3.746195	2.162697	1.246455
N	3.120241	-0.622287	0.708476
N	2.627152	-0.984178	-1.516716
N	0.717465	-2.203193	-2.187363
C	-1.451952	0.643577	0.105394
C	-0.905210	0.975997	-1.142013
C	0.398337	1.489384	-1.233459
C	-2.842800	0.091653	0.272289
C	1.149934	1.672947	-0.067328
C	-0.684568	0.865875	1.242687
C	-3.922322	1.173200	0.261827
C	0.598519	1.376713	1.172620
C	-1.675087	0.773897	-2.417617
C	0.967811	1.850485	-2.575677
C	3.437948	1.843155	0.691644
C	4.036268	0.465124	0.449327
C	-4.103004	1.764161	2.551860
C	2.337044	-1.181096	-0.230149
C	1.217375	-1.970614	0.101409
C	0.401123	-2.438476	-0.908637
C	-0.854916	-3.205214	-0.613769
C	-3.932351	2.942034	3.482395
C	-1.723246	-3.493166	-1.824944
C	1.818098	-1.512727	-2.411628
H	-2.895546	-0.471139	1.207814
H	-3.089467	-0.628150	-0.511998
H	-1.093759	0.619582	2.215635
H	-4.909489	0.699218	0.356938
H	-3.910682	1.694288	-0.699039
H	1.153767	1.526304	2.088914
H	-1.187499	0.038712	-3.062453
H	-2.691921	0.427841	-2.252753
H	-1.742293	1.698372	-2.994964
H	2.039794	2.024482	-2.541976
H	0.789760	1.068946	-3.314897
H	0.504528	2.760041	-2.968123
H	4.221324	2.586226	0.532334
H	3.118666	1.944870	1.732654
H	4.898578	0.358658	1.110664
H	4.403481	0.385438	-0.571774
H	2.823760	-0.725268	1.666613
H	-3.484899	0.927260	2.901257
H	-5.144856	1.414352	2.571963
H	-1.433290	-2.650970	0.130684
H	-0.582420	-4.144161	-0.121128
H	-4.558176	3.783822	3.182130
H	-4.218054	2.659312	4.496103
H	-2.894883	3.279078	3.511606
H	-1.216388	-4.124256	-2.553917
H	-2.627826	-4.013551	-1.509267
H	-2.028846	-2.578555	-2.333658
H	2.083149	-1.348334	-3.450768

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	1.730330
O2	C11	1.362170
O2	C17	1.415924
O3	C19	1.410754
O3	C13	1.406989
N4	C18	1.445243
N4	C20	1.344129
N4	H43	1.008232
N5	C20	1.333489
N5	C26	1.317118
N6	C26	1.318496
N6	C22	1.338122
C7	C12	1.389867
C7	C10	1.505633
C7	C8	1.401947
C8	C15	1.503569
C8	C9	1.403981
C9	C11	1.399448
C9	C16	1.502080
C10	H27	1.093034
C10	H28	1.092734
C10	C13	1.528143
C11	C14	1.388987
C12	C14	1.382815
C12	H29	1.083847
C13	H30	1.099183
C13	H31	1.093129
C14	H32	1.081791
C15	H35	1.092017
C15	H33	1.092727
C15	H34	1.086686
C16	H36	1.086535
C16	H38	1.093589
C16	H37	1.090391
C17	C18	1.521734
C17	H40	1.093613
C17	H39	1.091427
C18	H41	1.091916
C18	H42	1.088045
C19	C24	1.510762
C19	H45	1.099193
C19	H44	1.097513
C20	C21	1.409584
C21	C22	1.380346
C22	C23	1.500823
C23	H46	1.093578
C23	C25	1.517847
C23	H47	1.094793
C24	H50	1.091234
C24	H49	1.090487
C24	H48	1.091065
C25	H51	1.089303
C25	H53	1.090273
C25	H52	1.090283
C26	H54	1.084937

Solvation input


CPCM Dielectric	-0.03066605Eh
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	-1554.03395638	Eh
Nuclear Repulsion	2761.50533710	Eh
Electronic Energy	-4315.53929348	Eh
One Electron Energy	-7616.05290070	Eh
Two Electron Energy	3300.51360723	Eh
Potential Energy	-3102.43364970	Eh
Kinetic Energy	1548.39969332	Eh
Virial Ratio	2.00363877
Dispersion correction	-0.036242235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.80878	23.98080	0.17202
y	12.24310	-12.70112	-0.45802
z	-3.37673	4.95717	1.58044
μ [Debye]			4.20525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03395638	Eh
Final Single Point Energy	-1554.07019862
CPCM Dielectric	-0.03066605	Eh
Nuclear Repulsion	2761.5053371	Eh
Dispersion correction	-0.036242235	Eh

Report data

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