Pyrimidifen_CONF458_octanol

Title:	Pyrimidifen_CONF458_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345717
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_CONF458_octanol
Cl	0.624133	-0.773198	-2.537340
O	2.774011	1.815348	1.289806
O	-4.930720	1.104959	1.051376
N	3.096640	-0.130252	-0.939998
N	3.164861	-2.140391	0.167961
N	1.528030	-3.812080	-0.161222
C	-1.234537	0.912658	0.622677
C	-0.618565	1.977957	-0.046995
C	0.741632	2.258611	0.162594
C	-2.690154	0.566456	0.443249
C	1.472177	1.477697	1.061660
C	-0.473391	0.154624	1.507741
C	-3.589573	1.468568	1.273359
C	0.861717	0.430139	1.740525
C	-1.370745	2.836191	-1.024981
C	1.395683	3.378514	-0.596138
C	3.763793	0.799802	1.268635
C	4.171472	0.420020	-0.146232
C	-5.842352	1.857330	1.819861
C	2.567534	-1.340224	-0.717323
C	1.402999	-1.793758	-1.374832
C	0.900100	-3.037163	-1.058983
C	-0.381749	-3.562335	-1.623548
C	-7.248687	1.398832	1.513418
C	-1.576177	-3.036206	-0.828752
C	2.619654	-3.322005	0.387006
H	-2.849938	-0.469300	0.753606
H	-2.985117	0.622653	-0.607694
H	-0.938568	-0.670770	2.034933
H	-3.424570	2.523427	1.009614
H	-3.328170	1.367505	2.336697
H	1.413798	-0.171169	2.451809
H	-1.360472	3.886404	-0.723487
H	-0.919177	2.794801	-2.019167
H	-2.412406	2.546631	-1.137032
H	0.923674	4.339911	-0.378771
H	2.452436	3.480249	-0.363467
H	1.312143	3.230232	-1.675616
H	4.633545	1.210385	1.783910
H	3.450040	-0.085872	1.825459
H	4.997320	-0.291238	-0.085691
H	4.544836	1.296132	-0.675536
H	2.602042	0.500621	-1.549506
H	-5.739730	2.929082	1.599321
H	-5.632523	1.736377	2.891877
H	-0.355110	-4.651170	-1.571249
H	-0.487393	-3.292504	-2.675211
H	-7.387535	0.343889	1.755564
H	-7.962064	1.971914	2.106783
H	-7.498713	1.545603	0.461328
H	-1.654440	-1.950516	-0.895535
H	-2.505798	-3.460138	-1.208926
H	-1.494222	-3.302227	0.226403
H	3.129764	-3.956055	1.105049

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	1.731935
O2	C17	1.418256
O2	C11	1.364123
O3	C13	1.407183
O3	C19	1.409860
N4	C18	1.445035
N4	C20	1.339242
N4	H43	1.007039
N5	C26	1.319637
N5	C20	1.334464
N6	C26	1.316195
N6	C22	1.341927
C7	C10	1.506941
C7	C12	1.391868
C7	C8	1.400980
C8	C15	1.502929
C8	C9	1.404575
C9	C11	1.397084
C9	C16	1.502544
C10	H27	1.092997
C10	H28	1.092997
C10	C13	1.520475
C11	C14	1.389567
C12	H29	1.084249
C12	C14	1.382972
C13	H31	1.099651
C13	H30	1.099779
C14	H32	1.082723
C15	H33	1.092681
C15	H35	1.086949
C15	H34	1.092718
C16	H37	1.086836
C16	H36	1.092852
C16	H38	1.092813
C17	C18	1.520620
C17	H39	1.091126
C17	H40	1.092205
C18	H42	1.089558
C18	H41	1.091594
C19	H44	1.099009
C19	C24	1.510598
C19	H45	1.099034
C20	C21	1.412145
C21	C22	1.377942
C22	C23	1.495886
C23	H46	1.090416
C23	C25	1.528127
C23	H47	1.090855
C24	H49	1.090602
C24	H50	1.091306
C24	H48	1.091246
C25	H53	1.091254
C25	H51	1.090554
C25	H52	1.090159
C26	H54	1.085273

Solvation input


CPCM Dielectric	-0.02622622Eh
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	-1554.03952630	Eh
Nuclear Repulsion	2649.72899352	Eh
Electronic Energy	-4203.76851982	Eh
One Electron Energy	-7391.62809118	Eh
Two Electron Energy	3187.85957136	Eh
Potential Energy	-3102.42467257	Eh
Kinetic Energy	1548.38514627	Eh
Virial Ratio	2.00365179
Dispersion correction	-0.031825070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.83833	29.09646	0.25813
y	14.57288	-13.20182	1.37106
z	10.19471	-10.49172	-0.29701
μ [Debye]			3.62565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0395263	Eh
Final Single Point Energy	-1554.07135137
CPCM Dielectric	-0.02622622	Eh
Nuclear Repulsion	2649.72899352	Eh
Dispersion correction	-0.031825070	Eh

Report data

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