Pyrimidifen_CONF79_octanol

Title:	Pyrimidifen_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345690
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_CONF79_octanol
Cl	2.478174	-2.707774	-1.163579
O	3.011221	1.862794	-0.279862
O	-4.676870	1.615363	0.419196
N	2.849460	-0.651027	0.999451
N	0.628589	-0.596754	1.616191
N	-1.020635	-1.857455	0.488213
C	-1.101813	2.434834	-0.216861
C	-0.489298	1.715185	-1.253961
C	0.898734	1.513903	-1.250556
C	-2.593210	2.631572	-0.137087
C	1.667365	2.057012	-0.216091
C	-0.303787	2.956924	0.795275
C	-3.285365	1.395299	0.416959
C	1.068618	2.782719	0.803744
C	-1.292418	1.123906	-2.379249
C	1.556247	0.727303	-2.347814
C	3.744639	1.645701	0.910262
C	3.201367	0.512733	1.776685
C	-5.448421	0.455862	0.645449
C	1.588777	-1.078737	0.826302
C	1.241852	-2.031855	-0.155947
C	-0.081228	-2.390147	-0.306938
C	-0.542151	-3.394650	-1.317329
C	-5.331372	-0.110202	2.047843
C	-0.416390	-4.820288	-0.783088
C	-0.605505	-1.003760	1.402971
H	-3.015852	2.878215	-1.113900
H	-2.808701	3.481213	0.515504
H	-0.765847	3.520797	1.597386
H	-2.908728	1.198343	1.429366
H	-3.037211	0.513223	-0.191016
H	1.657948	3.215235	1.602591
H	-1.325477	0.032928	-2.318827
H	-2.322512	1.471551	-2.392007
H	-0.859992	1.370455	-3.350272
H	2.535708	0.355476	-2.058002
H	0.956842	-0.132973	-2.644262
H	1.697638	1.335918	-3.245583
H	4.752993	1.405583	0.569575
H	3.823176	2.552507	1.519951
H	2.325601	0.824310	2.339034
H	3.974088	0.261989	2.507792
H	3.557491	-1.013690	0.379560
H	-5.190048	-0.321364	-0.087518
H	-6.484529	0.743277	0.452522
H	0.019738	-3.295129	-2.247077
H	-1.586825	-3.182882	-1.548223
H	-6.038479	-0.932787	2.167192
H	-4.336789	-0.507012	2.257260
H	-5.566624	0.642247	2.802556
H	0.619033	-5.078698	-0.559885
H	-0.999562	-4.950380	0.129127
H	-0.785235	-5.535787	-1.518488
H	-1.363516	-0.588922	2.059005

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	1.732247
O2	C11	1.359315
O2	C17	1.414718
O3	C13	1.408801
O3	C19	1.411001
N4	C18	1.443007
N4	H43	1.008512
N4	C20	1.342475
N5	C20	1.333489
N5	C26	1.316854
N6	C26	1.318298
N6	C22	1.341086
C7	C8	1.403084
C7	C10	1.506431
C7	C12	1.390627
C8	C9	1.402554
C8	C15	1.503624
C9	C11	1.398527
C9	C16	1.501678
C10	C13	1.521321
C10	H27	1.092530
C10	H28	1.092795
C11	C14	1.387520
C12	C14	1.383443
C12	H29	1.083898
C13	H31	1.099669
C13	H30	1.098005
C14	H32	1.082837
C15	H35	1.091176
C15	H34	1.087250
C15	H33	1.093150
C16	H38	1.093797
C16	H37	1.089607
C16	H36	1.087010
C17	C18	1.526254
C17	H40	1.095530
C17	H39	1.091101
C18	H41	1.086408
C18	H42	1.092926
C19	C24	1.516851
C19	H44	1.099126
C19	H45	1.092405
C20	C21	1.411950
C21	C22	1.379026
C22	C23	1.497453
C23	H47	1.090643
C23	C25	1.527636
C23	H46	1.090896
C24	H49	1.091104
C24	H48	1.091279
C24	H50	1.091382
C25	H51	1.090273
C25	H52	1.090481
C25	H53	1.090320
C26	H54	1.084920

Solvation input


CPCM Dielectric	-0.02835974Eh
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	-1554.03555833	Eh
Nuclear Repulsion	2712.74453595	Eh
Electronic Energy	-4266.78009428	Eh
One Electron Energy	-7518.04618834	Eh
Two Electron Energy	3251.26609406	Eh
Potential Energy	-3102.43219131	Eh
Kinetic Energy	1548.39663298	Eh
Virial Ratio	2.00364178
Dispersion correction	-0.034327205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.93975	26.45637	1.51662
y	3.78543	-4.47905	-0.69363
z	1.04851	-0.79755	0.25096
μ [Debye]			4.28671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03555833	Eh
Final Single Point Energy	-1554.06988553
CPCM Dielectric	-0.02835974	Eh
Nuclear Repulsion	2712.74453595	Eh
Dispersion correction	-0.034327205	Eh

Report data

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