Pyrimidifen_CONF275_water

Title:	Pyrimidifen_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345624
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_CONF275_water
Cl	1.350801	-2.208997	1.829369
O	2.595095	2.130310	-0.536880
O	-4.856377	1.322773	1.274167
N	3.462210	-0.523908	0.528329
N	2.873990	-1.073287	-1.635919
N	1.072056	-2.534063	-2.107177
C	-1.249402	0.889025	0.473291
C	-0.857294	1.018291	-0.865544
C	0.449607	1.417254	-1.188290
C	-2.645969	0.510161	0.888530
C	1.358347	1.695850	-0.160546
C	-0.318070	1.169961	1.465607
C	-3.562168	1.722900	0.884799
C	0.970663	1.571358	1.168025
C	-1.808160	0.733446	-1.994293
C	0.841440	1.566093	-2.631143
C	3.723735	1.933192	0.298197
C	4.340638	0.554446	0.136627
C	-5.777518	2.393199	1.296980
C	2.661187	-1.184239	-0.323895
C	1.623548	-2.028320	0.128894
C	0.847086	-2.695813	-0.793513
C	-0.286318	-3.591491	-0.403983
C	-7.137239	1.874977	1.702163
C	-1.564801	-2.800147	-0.138128
C	2.067796	-1.737983	-2.440167
H	-2.616173	0.089880	1.896613
H	-3.062505	-0.264035	0.240966
H	-0.607557	1.075109	2.505578
H	-3.583673	2.179489	-0.115130
H	-3.168649	2.485451	1.571637
H	1.650115	1.783256	1.981668
H	-1.917932	1.600973	-2.648184
H	-1.446219	-0.084418	-2.621557
H	-2.803093	0.460858	-1.652861
H	1.904676	1.740845	-2.764525
H	0.582571	0.677288	-3.208443
H	0.314027	2.402812	-3.096384
H	4.460296	2.674953	-0.013519
H	3.501881	2.133904	1.348388
H	5.236887	0.519494	0.757891
H	4.658726	0.398203	-0.890725
H	3.202870	-0.542779	1.502957
H	-5.834417	2.868048	0.308309
H	-5.444175	3.168005	2.000381
H	-0.026843	-4.177465	0.478691
H	-0.455147	-4.296049	-1.218121
H	-7.510098	1.132732	0.995277
H	-7.115520	1.425005	2.695439
H	-7.851290	2.698025	1.726284
H	-1.448980	-2.125741	0.709529
H	-1.849577	-2.206908	-1.007727
H	-2.388927	-3.476848	0.086675
H	2.258185	-1.622997	-3.501499

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	1.731661
O2	C11	1.363792
O2	C17	1.417758
O3	C19	1.412386
O3	C13	1.409498
N4	C18	1.444961
N4	C20	1.343116
N4	H43	1.008719
N5	C20	1.333793
N5	C26	1.318554
N6	C26	1.317621
N6	C22	1.342568
C7	C10	1.505444
C7	C8	1.401049
C7	C12	1.389603
C8	C15	1.503116
C8	C9	1.404039
C9	C11	1.399886
C9	C16	1.502502
C10	H27	1.092591
C10	H28	1.091889
C10	C13	1.519924
C11	C14	1.389568
C12	H29	1.083669
C12	C14	1.382211
C13	H30	1.099452
C13	H31	1.099130
C14	H32	1.081004
C15	H34	1.092412
C15	H35	1.086633
C15	H33	1.091891
C16	H36	1.085725
C16	H38	1.093029
C16	H37	1.090992
C17	C18	1.519084
C17	H40	1.091973
C17	H39	1.090825
C18	H41	1.091079
C18	H42	1.086758
C19	H45	1.098278
C19	C24	1.510486
C19	H44	1.098267
C20	C21	1.412156
C21	C22	1.378142
C22	C23	1.496188
C23	H46	1.090782
C23	C25	1.526900
C23	H47	1.089828
C24	H50	1.089889
C24	H49	1.090662
C24	H48	1.090706
C25	H53	1.089791
C25	H51	1.089385
C25	H52	1.090519
C26	H54	1.084387

Solvation input


CPCM Dielectric	-0.03398889Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.02951458	Eh
Nuclear Repulsion	2693.61897461	Eh
Electronic Energy	-4247.64848919	Eh
One Electron Energy	-7480.12913903	Eh
Two Electron Energy	3232.48064984	Eh
Potential Energy	-3102.44396141	Eh
Kinetic Energy	1548.41444683	Eh
Virial Ratio	2.00362633
Dispersion correction	-0.034142592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.75101	32.42241	0.67140
y	15.44724	-14.34197	1.10527
z	-4.25471	5.56598	1.31127
μ [Debye]			4.68120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02951458	Eh
Final Single Point Energy	-1554.06365718
CPCM Dielectric	-0.03398889	Eh
Nuclear Repulsion	2693.61897461	Eh
Dispersion correction	-0.034142592	Eh

Report data

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