flutolanil_CONF6_octanol

Title:	flutolanil_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422443
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF6_octanol
F	-3.539043	-0.897372	2.396032
F	-2.346113	-1.970977	0.971499
F	-1.524524	-0.269021	2.003269
O	4.532917	0.005756	0.062284
O	-0.083895	1.700393	-0.132044
N	-0.247823	-0.498154	-0.725962
C	4.452394	1.383289	0.441962
C	-2.241332	0.816560	-0.523099
C	1.077613	-0.950848	-0.704820
C	3.438089	-0.679502	-0.313701
C	-3.129562	0.159026	0.331866
C	2.149262	-0.150140	-0.308833
C	-0.744968	0.721385	-0.420657
C	5.706063	1.673214	1.240886
C	4.340427	2.278635	-0.779986
C	1.292456	-2.268433	-1.101796
C	3.656296	-1.998804	-0.711878
C	-2.741425	1.668465	-1.500911
C	-4.499116	0.338308	0.174795
C	2.581277	-2.776934	-1.098788
C	-2.635854	-0.741111	1.426601
C	-4.107432	1.837420	-1.658159
C	-4.986368	1.168850	-0.821422
H	3.586333	1.532718	1.095793
H	1.967003	0.866065	-0.005255
H	-0.916192	-1.179361	-1.053863
H	5.692830	2.706006	1.589427
H	5.777694	1.028930	2.118045
H	6.604759	1.535874	0.636511
H	3.460900	2.060209	-1.387149
H	5.221591	2.179539	-1.416677
H	4.266590	3.321462	-0.469151
H	0.462103	-2.892640	-1.408868
H	4.661332	-2.401088	-0.710612
H	-2.055939	2.194521	-2.152726
H	-5.199651	-0.159931	0.830606
H	2.748695	-3.801538	-1.404466
H	-4.482429	2.495260	-2.430690
H	-6.054122	1.299120	-0.933628

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	C21	1.334153
F2	C21	1.342996
F3	C21	1.338084
O4	C10	1.345211
O4	C7	1.431166
O5	C13	1.216048
N6	C9	1.400771
N6	H26	1.009098
N6	C13	1.351902
C7	C14	1.514603
C7	H24	1.095393
C7	C15	1.518992
C8	C13	1.502883
C8	C18	1.389947
C8	C11	1.397236
C9	C12	1.395124
C9	C16	1.392759
C10	C12	1.393314
C10	C17	1.395248
C11	C19	1.390141
C11	C21	1.500813
C12	H25	1.076128
C14	H28	1.090707
C14	H29	1.091689
C14	H27	1.090099
C15	H31	1.091625
C15	H32	1.090669
C15	H30	1.090837
C16	C20	1.385511
C16	H33	1.083242
C17	H34	1.082558
C17	C20	1.382336
C18	H35	1.082353
C18	C22	1.385369
C19	C23	1.385519
C19	H36	1.081240
C20	H37	1.082257
C22	H38	1.081749
C22	C23	1.385512
C23	H39	1.081508

Solvation input


CPCM Dielectric	-0.02506325Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1162.35307450	Eh
Nuclear Repulsion	1943.26904305	Eh
Electronic Energy	-3105.62211755	Eh
One Electron Energy	-5452.98053543	Eh
Two Electron Energy	2347.35841788	Eh
Potential Energy	-2320.08767261	Eh
Kinetic Energy	1157.73459811	Eh
Virial Ratio	2.00398924
Dispersion correction	-0.017517723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.22321	-32.82810	-1.60489
y	12.99589	-13.03688	-0.04099
z	-11.93263	10.62608	-1.30655
μ [Debye]			5.26122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.3530745	Eh
Final Single Point Energy	-1162.37059222
CPCM Dielectric	-0.02506325	Eh
Nuclear Repulsion	1943.26904305	Eh
Dispersion correction	-0.017517723	Eh

Report data

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