Pyrimidifen_CONF281_octanol

Title:	Pyrimidifen_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345741
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_CONF281_octanol
Cl	3.162458	-2.516927	1.471074
O	2.540692	1.944157	0.467941
O	-5.136004	2.089404	-0.735109
N	3.372921	-0.477311	-0.732967
N	1.318936	-0.969216	-1.661607
N	-0.170511	-2.509681	-0.667311
C	-1.469461	1.461360	-0.501471
C	-0.948982	0.946217	0.694252
C	0.409480	1.108246	1.002593
C	-2.906618	1.273236	-0.913679
C	1.232019	1.816604	0.120416
C	-0.626258	2.182472	-1.339196
C	-3.816160	2.332832	-0.312949
C	0.710233	2.373751	-1.038327
C	-1.811320	0.181405	1.659159
C	0.970401	0.524950	2.268055
C	3.535922	1.977420	-0.536191
C	3.524814	0.760340	-1.460095
C	-6.060631	3.034304	-0.246046
C	2.231487	-1.187486	-0.714507
C	1.964949	-2.162991	0.270587
C	0.733229	-2.782508	0.284465
C	0.337442	-3.785703	1.322781
C	-7.445904	2.664111	-0.721698
C	0.771890	-5.198311	0.940535
C	0.184986	-1.635738	-1.587855
H	-3.268290	0.280446	-0.636097
H	-2.973214	1.330993	-2.002941
H	-1.021311	2.597288	-2.259447
H	-3.480435	3.330038	-0.632890
H	-3.749587	2.316911	0.784860
H	1.334095	2.938849	-1.719067
H	-1.685929	0.545430	2.680180
H	-2.871138	0.247469	1.427214
H	-1.551539	-0.880684	1.669789
H	0.601208	-0.485683	2.443469
H	2.056145	0.477486	2.258400
H	0.682372	1.119028	3.140123
H	3.483373	2.887482	-1.143551
H	4.477256	2.018488	0.013980
H	4.467262	0.759474	-2.012669
H	2.727731	0.823727	-2.196043
H	4.038609	-0.647542	0.005285
H	-5.799960	4.043838	-0.593614
H	-6.036132	3.064206	0.852347
H	-0.748430	-3.753529	1.419181
H	0.754946	-3.521124	2.295153
H	-7.744944	1.681016	-0.354946
H	-8.170556	3.390706	-0.353228
H	-7.506624	2.657165	-1.811044
H	0.440840	-5.912881	1.694342
H	0.339211	-5.497791	-0.014487
H	1.856092	-5.280215	0.859813
H	-0.536682	-1.434523	-2.372364

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	1.732186
O2	C17	1.414168
O2	C11	1.360025
O3	C13	1.406934
O3	C19	1.409593
N4	C20	1.344456
N4	H43	1.008531
N4	C18	1.443456
N5	C20	1.333188
N5	C26	1.317396
N6	C26	1.318164
N6	C22	1.340544
C7	C12	1.390244
C7	C8	1.402150
C7	C10	1.506893
C8	C15	1.503200
C8	C9	1.402407
C9	C16	1.502085
C9	C11	1.398777
C10	H28	1.092823
C10	H27	1.092470
C10	C13	1.520160
C11	C14	1.387573
C12	H29	1.083975
C12	C14	1.383227
C13	H31	1.099941
C13	H30	1.099770
C14	H32	1.082565
C15	H35	1.093450
C15	H34	1.086912
C15	H33	1.091202
C16	H38	1.093797
C16	H37	1.086824
C16	H36	1.090162
C17	H40	1.091093
C17	H39	1.095381
C17	C18	1.528073
C18	H41	1.092496
C18	H42	1.086728
C19	H44	1.099050
C19	H45	1.099073
C19	C24	1.510718
C20	C21	1.411759
C21	C22	1.378814
C22	C23	1.497046
C23	H46	1.090617
C23	C25	1.526538
C23	H47	1.090788
C24	H50	1.091059
C24	H48	1.091058
C24	H49	1.090335
C25	H52	1.090397
C25	H53	1.090284
C25	H51	1.090151
C26	H54	1.084779

Solvation input


CPCM Dielectric	-0.02842565Eh
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	-1554.03717649	Eh
Nuclear Repulsion	2648.85251819	Eh
Electronic Energy	-4202.88969468	Eh
One Electron Energy	-7390.49369252	Eh
Two Electron Energy	3187.60399784	Eh
Potential Energy	-3102.43447150	Eh
Kinetic Energy	1548.39729501	Eh
Virial Ratio	2.00364240
Dispersion correction	-0.032719196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.42613	33.75099	1.32486
y	11.96744	-11.12140	0.84604
z	1.31680	-0.83074	0.48606
μ [Debye]			4.18223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03717649	Eh
Final Single Point Energy	-1554.06989569
CPCM Dielectric	-0.02842565	Eh
Nuclear Repulsion	2648.85251819	Eh
Dispersion correction	-0.032719196	Eh

Report data

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