Fluacrypyrim_CONF153_octanol

Title:	Fluacrypyrim_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344763
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF153_octanol
F	-2.945337	-3.332000	0.165763
F	-3.923505	-1.780309	1.290765
F	-4.487752	-2.144175	-0.754112
O	0.870217	-0.701588	-1.552743
O	-2.461802	2.311650	-0.718153
O	1.512553	-2.233030	1.326921
O	1.871337	2.390159	1.034692
O	-0.001277	-0.991038	2.397271
N	-0.774596	0.843420	-1.178847
N	-2.871821	0.162093	-0.348026
C	3.073954	-0.014461	-0.957145
C	3.023633	-0.141119	0.436551
C	1.847290	0.331007	-1.747493
C	4.280833	-0.205500	-1.619757
C	-1.627323	3.412226	-1.142648
C	4.187979	-0.463843	1.126635
C	1.765982	0.065317	1.196522
C	5.437851	-0.516290	-0.920707
C	5.389419	-0.649153	0.457896
C	-0.360401	-0.403023	-1.187084
C	-2.161964	4.637353	-0.433744
C	-1.667135	3.549297	-2.650969
C	-2.009592	1.073572	-0.758022
C	-1.187981	-1.468281	-0.805535
C	-2.434935	-1.090791	-0.383003
C	0.996038	-1.072329	1.712152
C	1.279387	1.289848	1.464089
C	-3.450252	-2.099982	0.085980
C	0.859003	-3.421290	1.764726
C	1.320833	3.625579	1.483118
H	1.443037	1.300066	-1.458860
H	2.074954	0.373019	-2.813743
H	4.315047	-0.113057	-2.698720
H	-0.601676	3.224001	-0.817185
H	4.153221	-0.563252	2.204577
H	6.369080	-0.661082	-1.452871
H	6.283958	-0.895990	1.014586
H	-3.186580	4.862299	-0.734530
H	-1.543773	5.500048	-0.682728
H	-2.140058	4.516274	0.650149
H	-1.043976	4.390450	-2.956765
H	-2.682101	3.738565	-3.004575
H	-1.285191	2.660684	-3.153612
H	-0.837951	-2.489504	-0.828860
H	0.366883	1.411352	2.042998
H	0.925998	-3.537200	2.847346
H	-0.189657	-3.446495	1.467535
H	1.384663	-4.244301	1.286821
H	1.717426	4.404994	0.837845
H	1.617603	3.827581	2.513591
H	0.231620	3.627886	1.416254

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.333856
F2	C28	1.333291
F3	C28	1.335707
O4	C13	1.434870
O4	C20	1.318055
O5	C23	1.318681
O5	C15	1.444929
O6	C26	1.327561
O6	C29	1.425048
O7	C30	1.424922
O7	C27	1.321163
O8	C26	1.212697
N9	C23	1.324869
N9	C20	1.313486
N10	C23	1.319973
N10	C25	1.327332
C11	C14	1.390003
C11	C12	1.400344
C11	C13	1.499567
C12	C17	1.483866
C12	C16	1.391427
C13	H32	1.091093
C13	H31	1.088947
C14	H33	1.083456
C14	C18	1.387066
C15	C22	1.515060
C15	H34	1.092386
C15	C21	1.513051
C16	C19	1.387447
C16	H35	1.083074
C17	C27	1.344561
C17	C26	1.467285
C18	H36	1.082290
C18	C19	1.385837
C19	H37	1.082142
C20	C24	1.401871
C21	H38	1.091289
C21	H40	1.090855
C21	H39	1.090136
C22	H43	1.090029
C22	H42	1.091337
C22	H41	1.090585
C24	H44	1.079797
C24	C25	1.369645
C25	C28	1.506413
C27	H45	1.087457
C29	H48	1.087225
C29	H46	1.090866
C29	H47	1.090250
C30	H49	1.086808
C30	H50	1.091216
C30	H51	1.091266

Solvation input


CPCM Dielectric	-0.03959999Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.13697970	Eh
Nuclear Repulsion	3222.15149519	Eh
Electronic Energy	-4782.28847489	Eh
One Electron Energy	-8548.27815948	Eh
Two Electron Energy	3765.98968459	Eh
Potential Energy	-3114.15429877	Eh
Kinetic Energy	1554.01731906	Eh
Virial Ratio	2.00393796
Dispersion correction	-0.030613562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.73568	-24.00118	2.73450
y	33.13878	-31.17417	1.96461
z	-4.39025	3.47182	-0.91843
μ [Debye]			8.87110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.1369797	Eh
Final Single Point Energy	-1560.16759327
CPCM Dielectric	-0.03959999	Eh
Nuclear Repulsion	3222.15149519	Eh
Dispersion correction	-0.030613562	Eh

Report data

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