flutolanil_CONF35_octanol

Title:	flutolanil_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422450
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_CONF35_octanol
F	-3.675425	-1.772474	-1.364373
F	-2.119422	-1.996325	0.109545
F	-4.175646	-2.274543	0.659970
O	4.450857	0.605081	1.087272
O	-1.312216	-0.014407	-1.971146
N	-0.059212	0.566566	-0.152971
C	5.847665	0.319176	0.948057
C	-2.429744	0.819866	-0.053842
C	1.254127	0.304551	-0.562060
C	3.588375	0.314996	0.096119
C	-3.464562	-0.068141	0.253308
C	2.246405	0.548738	0.383092
C	-1.216143	0.398460	-0.832529
C	6.557487	1.170944	1.980416
C	6.118762	-1.161412	1.148997
C	1.603278	-0.179120	-1.823924
C	3.942999	-0.173953	-1.160797
C	-2.553744	2.157782	0.297609
C	-4.604439	0.396392	0.894194
C	2.943326	-0.406954	-2.092703
C	-3.358453	-1.526253	-0.088153
C	-3.699694	2.619513	0.929186
C	-4.725373	1.738796	1.224339
H	6.186573	0.628989	-0.046336
H	1.980431	0.928760	1.363451
H	-0.149476	0.878216	0.803245
H	7.634312	1.018765	1.907602
H	6.362063	2.232229	1.823074
H	6.250341	0.909082	2.994439
H	5.590117	-1.786874	0.428722
H	5.825227	-1.478481	2.151378
H	7.184281	-1.362421	1.032157
H	0.866288	-0.380954	-2.582231
H	4.969564	-0.376806	-1.430705
H	-1.757585	2.852062	0.060432
H	-5.409795	-0.278346	1.149170
H	3.220456	-0.786057	-3.067913
H	-3.785940	3.666522	1.186815
H	-5.622385	2.086885	1.718164

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	1.337847
F2	C21	1.339869
F3	C21	1.336948
O4	C10	1.345514
O4	C7	1.432548
O5	C13	1.214964
N6	C9	1.400309
N6	C13	1.352238
N6	H26	1.009764
C7	H24	1.095290
C7	C14	1.514966
C7	C15	1.518556
C8	C13	1.502253
C8	C18	1.388853
C8	C11	1.397765
C9	C16	1.395760
C9	C12	1.391961
C10	C12	1.392075
C10	C17	1.394513
C11	C19	1.387748
C11	C21	1.501315
C12	H25	1.084556
C14	H27	1.089960
C14	H28	1.090538
C14	H29	1.091400
C15	H32	1.090590
C15	H31	1.091542
C15	H30	1.090626
C16	C20	1.385597
C16	H33	1.076532
C17	H34	1.080664
C17	C20	1.386393
C18	H35	1.082657
C18	C22	1.387547
C19	H36	1.081149
C19	C23	1.387685
C20	H37	1.082384
C22	H38	1.081683
C22	C23	1.383761
C23	H39	1.081508

Solvation input


CPCM Dielectric	-0.02965025Eh
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	-1162.35413656	Eh
Nuclear Repulsion	1890.94679297	Eh
Electronic Energy	-3053.30092954	Eh
One Electron Energy	-5348.54747441	Eh
Two Electron Energy	2295.24654487	Eh
Potential Energy	-2320.08382780	Eh
Kinetic Energy	1157.72969124	Eh
Virial Ratio	2.00399441
Dispersion correction	-0.016558697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.33586	-45.34678	0.98909
y	13.86890	-12.15818	1.71072
z	9.42312	-7.43384	1.98929
μ [Debye]			7.12706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35413656	Eh
Final Single Point Energy	-1162.37069526
CPCM Dielectric	-0.02965025	Eh
Nuclear Repulsion	1890.94679297	Eh
Dispersion correction	-0.016558697	Eh

Report data

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