Pyrimidifen_CONF131_octanol

Title:	Pyrimidifen_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345796
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_CONF131_octanol
Cl	0.347076	-2.059546	1.586589
O	3.162963	1.931516	-0.209568
O	-4.233189	0.531589	1.439249
N	2.920247	-0.957499	0.487382
N	2.255941	-1.033271	-1.718495
N	0.094841	-1.747504	-2.350036
C	-0.879923	1.996030	0.781588
C	-0.458191	2.108044	-0.550041
C	0.909394	2.076677	-0.868585
C	-2.329755	1.951736	1.187047
C	1.851665	1.926537	0.155329
C	0.086546	1.864629	1.772114
C	-2.890611	0.548081	1.016417
C	1.436528	1.830601	1.478037
C	-1.445114	2.242967	-1.675806
C	1.347190	2.227115	-2.298164
C	4.123940	1.215419	0.542925
C	4.155689	-0.267080	0.203071
C	-4.899606	-0.691939	1.214565
C	1.979932	-1.233591	-0.429124
C	0.710183	-1.740327	-0.076786
C	-0.218543	-1.981741	-1.069747
C	-1.584871	-2.526579	-0.772616
C	-4.476711	-1.808467	2.151092
C	-2.588712	-2.357767	-1.899657
C	1.310537	-1.302262	-2.595139
H	-2.933255	2.663800	0.619581
H	-2.416055	2.241045	2.237459
H	-0.223977	1.784902	2.807623
H	-2.275090	-0.150699	1.597917
H	-2.815265	0.237431	-0.036276
H	2.144035	1.734218	2.290315
H	-2.467012	2.375768	-1.329084
H	-1.209774	3.096343	-2.314463
H	-1.437803	1.359809	-2.319812
H	2.387480	1.952770	-2.447972
H	0.749122	1.611003	-2.969764
H	1.232817	3.260365	-2.637691
H	5.091689	1.645663	0.279238
H	4.001682	1.361907	1.619017
H	4.957190	-0.723459	0.788365
H	4.403338	-0.407613	-0.846613
H	2.664205	-1.043407	1.458398
H	-4.770876	-1.011472	0.170826
H	-5.963648	-0.485755	1.352255
H	-1.971083	-2.060768	0.135331
H	-1.478114	-3.588802	-0.526988
H	-4.608323	-1.520388	3.195416
H	-5.094016	-2.689795	1.969429
H	-3.437023	-2.107460	2.008553
H	-2.737096	-1.307394	-2.153536
H	-2.281418	-2.876899	-2.806008
H	-3.553459	-2.764392	-1.595243
H	1.563026	-1.129766	-3.636103

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	1.732214
O2	C17	1.415103
O2	C11	1.361131
O3	C13	1.407684
O3	C19	1.411246
N4	C20	1.341791
N4	C18	1.443547
N4	H43	1.007874
N5	C20	1.333712
N5	C26	1.317061
N6	C26	1.317662
N6	C22	1.338737
C7	C10	1.506111
C7	C8	1.401300
C7	C12	1.390133
C8	C15	1.503186
C8	C9	1.404544
C9	C11	1.399577
C9	C16	1.502662
C10	H27	1.092367
C10	C13	1.521158
C10	H28	1.092938
C11	C14	1.389640
C12	H29	1.084002
C12	C14	1.382060
C13	H30	1.097862
C13	H31	1.100156
C14	H32	1.081504
C15	H35	1.093053
C15	H33	1.087257
C15	H34	1.091567
C16	H36	1.086237
C16	H38	1.093602
C16	H37	1.090104
C17	H39	1.091411
C17	H40	1.092877
C17	C18	1.521286
C18	H41	1.092362
C18	H42	1.087619
C19	H45	1.092546
C19	H44	1.099120
C19	C24	1.517418
C20	C21	1.411802
C21	C22	1.380864
C22	C23	1.500662
C23	H46	1.091104
C23	H47	1.095467
C23	C25	1.518689
C24	H48	1.091295
C24	H50	1.091176
C24	H49	1.091241
C25	H52	1.088761
C25	H51	1.090759
C25	H53	1.090297
C26	H54	1.084948

Solvation input


CPCM Dielectric	-0.02876239Eh
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	-1554.03553450	Eh
Nuclear Repulsion	2760.94535695	Eh
Electronic Energy	-4314.98089145	Eh
One Electron Energy	-7614.20227518	Eh
Two Electron Energy	3299.22138374	Eh
Potential Energy	-3102.42781615	Eh
Kinetic Energy	1548.39228165	Eh
Virial Ratio	2.00364459
Dispersion correction	-0.036182603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.54081	22.47621	0.93540
y	4.90695	-5.64179	-0.73484
z	-5.15057	6.22740	1.07683
μ [Debye]			4.07840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0355345	Eh
Final Single Point Energy	-1554.0717171
CPCM Dielectric	-0.02876239	Eh
Nuclear Repulsion	2760.94535695	Eh
Dispersion correction	-0.036182603	Eh

Report data

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