Pyrimidifen_CONF142_octanol

Title:	Pyrimidifen_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345791
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_CONF142_octanol
Cl	0.149816	-1.155066	-2.488399
O	3.140492	1.796503	0.578927
O	-4.393723	0.755653	-0.663146
N	2.826525	-0.479207	-1.304664
N	2.446976	-1.546932	0.702697
N	0.398846	-2.621746	1.181445
C	-0.986190	2.123321	0.138684
C	-0.416228	1.677050	1.339391
C	0.977020	1.561527	1.465985
C	-2.472917	2.177981	-0.091923
C	1.797583	1.899985	0.383458
C	-0.138493	2.460241	-0.909727
C	-3.001327	0.786792	-0.443958
C	1.236109	2.359164	-0.801860
C	-1.269187	1.283371	2.513574
C	1.575510	1.089480	2.761302
C	4.012349	1.554533	-0.508115
C	4.088881	0.082716	-0.888669
C	-5.181298	0.658095	0.507965
C	2.014174	-1.185940	-0.504894
C	0.716871	-1.575247	-0.906799
C	-0.070076	-2.291935	-0.031138
C	-1.439165	-2.787390	-0.376327
C	-5.221701	-0.742203	1.091079
C	-1.371945	-4.142405	-1.077248
C	1.625857	-2.238736	1.467565
H	-2.687843	2.857827	-0.919877
H	-2.999017	2.576774	0.778625
H	-0.564038	2.810588	-1.843014
H	-2.700059	0.069681	0.329531
H	-2.528633	0.457895	-1.373269
H	1.846261	2.641213	-1.648909
H	-1.207839	0.209009	2.705344
H	-0.946268	1.783068	3.428838
H	-2.320426	1.523983	2.374042
H	1.536659	1.871989	3.523980
H	1.035207	0.233538	3.165349
H	2.615916	0.795378	2.657371
H	3.768277	2.166947	-1.379067
H	5.002185	1.870250	-0.174621
H	4.476566	-0.501724	-0.057438
H	4.802852	-0.010252	-1.709642
H	2.451557	-0.150621	-2.180512
H	-6.190390	0.961295	0.219159
H	-4.849444	1.370953	1.273170
H	-1.969833	-2.071646	-1.004127
H	-2.003737	-2.886083	0.551398
H	-5.914044	-0.768412	1.934195
H	-5.567222	-1.468111	0.353443
H	-4.248783	-1.068957	1.462311
H	-0.839177	-4.078817	-2.026153
H	-0.866703	-4.882495	-0.456235
H	-2.375309	-4.512372	-1.284926
H	2.007077	-2.518643	2.443815

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	1.731924
O2	C11	1.361000
O2	C17	1.414335
O3	C13	1.409886
O3	C19	1.414671
N4	C20	1.341275
N4	C18	1.443036
N4	H43	1.007809
N5	C20	1.332632
N5	C26	1.318276
N6	C22	1.341276
N6	C26	1.316859
C7	C8	1.402038
C7	C10	1.505498
C7	C12	1.389702
C8	C9	1.403749
C8	C15	1.503738
C9	C11	1.399908
C9	C16	1.502952
C10	C13	1.529233
C10	H27	1.092653
C10	H28	1.092552
C11	C14	1.389632
C12	C14	1.382528
C12	H29	1.083908
C13	H31	1.093267
C13	H30	1.096948
C14	H32	1.081355
C15	H35	1.087413
C15	H34	1.091642
C15	H33	1.093066
C16	H37	1.089871
C16	H38	1.086159
C16	H36	1.093393
C17	H39	1.092328
C17	H40	1.091179
C17	C18	1.522144
C18	H42	1.091968
C18	H41	1.087573
C19	H44	1.092523
C19	H45	1.097193
C19	C24	1.517395
C20	C21	1.412828
C21	C22	1.378299
C22	C23	1.496341
C23	C25	1.527048
C23	H46	1.089968
C23	H47	1.090484
C24	H50	1.091399
C24	H48	1.091270
C24	H49	1.091070
C25	H51	1.090094
C25	H52	1.090257
C25	H53	1.089378
C26	H54	1.084777

Solvation input


CPCM Dielectric	-0.02941631Eh
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	-1554.03473279	Eh
Nuclear Repulsion	2742.49686385	Eh
Electronic Energy	-4296.53159664	Eh
One Electron Energy	-7577.41586548	Eh
Two Electron Energy	3280.88426884	Eh
Potential Energy	-3102.43515455	Eh
Kinetic Energy	1548.40042176	Eh
Virial Ratio	2.00363879
Dispersion correction	-0.035112246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.17636	20.93174	0.75538
y	1.47644	-1.03186	0.44457
z	14.36563	-15.05220	-0.68657
μ [Debye]			2.83000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03473279	Eh
Final Single Point Energy	-1554.06984504
CPCM Dielectric	-0.02941631	Eh
Nuclear Repulsion	2742.49686385	Eh
Dispersion correction	-0.035112246	Eh

Report data

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