Pyrimidifen_CONF254_octanol

Title:	Pyrimidifen_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345754
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_CONF254_octanol
Cl	-0.453124	-0.372839	-1.996241
O	3.244429	1.773954	0.722255
O	-4.371092	0.446405	1.042124
N	2.491453	-0.079737	-1.496770
N	2.766635	-2.156450	-0.560202
N	0.950893	-3.621459	-0.202189
C	-0.805782	1.363716	1.591894
C	-0.333118	2.464200	0.865823
C	1.031712	2.577650	0.555462
C	-2.265281	1.155645	1.898470
C	1.921548	1.592521	0.994126
C	0.109208	0.404608	2.014236
C	-3.013177	0.594806	0.698223
C	1.458819	0.509526	1.732682
C	-1.261486	3.537557	0.371760
C	1.513613	3.747580	-0.254654
C	4.035996	0.670753	0.311585
C	3.836648	0.328071	-1.156670
C	-5.117134	-0.348478	0.147253
C	1.959891	-1.245873	-1.103518
C	0.581365	-1.536404	-1.236155
C	0.103434	-2.730813	-0.743014
C	-1.343931	-3.117513	-0.723379
C	-5.300954	0.263219	-1.228747
C	-1.857003	-3.262022	0.706931
C	2.221753	-3.289936	-0.158226
H	-2.741159	2.085261	2.221141
H	-2.360768	0.455241	2.731857
H	-0.240931	-0.446599	2.586903
H	-2.576890	-0.372987	0.415345
H	-2.890838	1.260044	-0.165999
H	2.136156	-0.250325	2.100558
H	-0.905092	4.531907	0.647567
H	-1.338498	3.527086	-0.718416
H	-2.270659	3.440294	0.764219
H	0.941640	3.851653	-1.178947
H	1.397604	4.687880	0.290013
H	2.561596	3.663661	-0.529067
H	5.073281	0.977148	0.455780
H	3.872729	-0.207600	0.938959
H	4.546084	-0.456086	-1.424065
H	4.072455	1.194508	-1.773826
H	1.865672	0.642994	-1.812183
H	-6.092754	-0.491926	0.617216
H	-4.660566	-1.343949	0.049783
H	-1.446194	-4.073668	-1.242644
H	-1.955087	-2.398920	-1.266281
H	-5.985117	-0.354833	-1.812404
H	-5.730341	1.264550	-1.164056
H	-4.365834	0.326794	-1.787454
H	-1.749062	-2.331589	1.265586
H	-2.913851	-3.529368	0.705854
H	-1.317162	-4.040444	1.245239
H	2.902492	-4.022337	0.262858

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	1.732565
O2	C17	1.418549
O2	C11	1.362661
O3	C13	1.408625
O3	C19	1.410394
N4	C18	1.446211
N4	C20	1.340552
N4	H43	1.006691
N5	C26	1.320330
N5	C20	1.332358
N6	C26	1.314125
N6	C22	1.343104
C7	C8	1.400591
C7	C10	1.505795
C7	C12	1.391211
C8	C9	1.404263
C8	C15	1.502684
C9	C11	1.398111
C9	C16	1.502416
C10	C13	1.521342
C10	H28	1.092803
C10	H27	1.093052
C11	C14	1.390130
C12	C14	1.382653
C12	H29	1.084019
C13	H31	1.097446
C13	H30	1.098631
C14	H32	1.082355
C15	H34	1.092943
C15	H33	1.091704
C15	H35	1.087159
C16	H36	1.091926
C16	H37	1.092833
C16	H38	1.086560
C17	H39	1.091160
C17	H40	1.091677
C17	C18	1.520836
C18	H41	1.090734
C18	H42	1.089587
C19	C24	1.517016
C19	H44	1.092372
C19	H45	1.099508
C20	C21	1.415039
C21	C22	1.377759
C22	C23	1.498262
C23	H46	1.092852
C23	H47	1.088407
C23	C25	1.526405
C24	H50	1.091167
C24	H49	1.091431
C24	H48	1.091202
C25	H51	1.090620
C25	H53	1.089562
C25	H52	1.090139
C26	H54	1.084956

Solvation input


CPCM Dielectric	-0.02630478Eh
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	-1554.03645440	Eh
Nuclear Repulsion	2720.39179961	Eh
Electronic Energy	-4274.42825401	Eh
One Electron Energy	-7532.47549140	Eh
Two Electron Energy	3258.04723739	Eh
Potential Energy	-3102.43061525	Eh
Kinetic Energy	1548.39416085	Eh
Virial Ratio	2.00364396
Dispersion correction	-0.034169519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.18898	20.39445	0.20547
y	8.14278	-7.55858	0.58420
z	5.51377	-6.74482	-1.23105
μ [Debye]			3.50271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0364544	Eh
Final Single Point Energy	-1554.07062392
CPCM Dielectric	-0.02630478	Eh
Nuclear Repulsion	2720.39179961	Eh
Dispersion correction	-0.034169519	Eh

Report data

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