flutolanil_CONF53_octanol

Title:	flutolanil_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422445
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_CONF53_octanol
F	-2.829557	-1.086027	-2.196123
F	-4.026015	0.688296	-2.330218
F	-1.954354	0.841255	-1.790354
O	4.093047	-0.753804	-0.585719
O	-0.612589	-1.289939	-0.203889
N	-0.194906	0.595648	1.011675
C	5.519232	-0.674934	-0.685556
C	-2.445053	-0.183123	0.812113
C	1.194100	0.745158	0.921696
C	3.398837	0.127347	0.157471
C	-3.426926	-0.029796	-0.171377
C	2.021816	-0.112131	0.209638
C	-0.992279	-0.353128	0.470790
C	6.181198	-1.238577	0.559279
C	5.894807	-1.453008	-1.930255
C	1.744368	1.841208	1.594671
C	3.949438	1.217374	0.824571
C	-2.824989	-0.271759	2.145051
C	-4.765051	0.018757	0.192174
C	3.105065	2.060687	1.536549
C	-3.057490	0.100096	-1.621042
C	-4.165177	-0.231915	2.502751
C	-5.134265	-0.091059	1.525330
H	5.819326	0.369235	-0.827361
H	1.630610	-0.965407	-0.321239
H	-0.665307	1.334974	1.513063
H	5.918561	-2.288866	0.697419
H	7.265652	-1.173669	0.463373
H	5.902689	-0.698492	1.464777
H	5.601332	-2.501069	-1.848683
H	6.974205	-1.418240	-2.078260
H	5.424845	-1.031245	-2.819338
H	1.108361	2.513803	2.157040
H	5.008780	1.429551	0.805295
H	-2.071278	-0.395042	2.912344
H	-5.537567	0.145293	-0.553514
H	3.526748	2.909836	2.058245
H	-4.445620	-0.314186	3.544161
H	-6.181994	-0.058971	1.791250

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	1.337744
F2	C21	1.336769
F3	C21	1.339736
O4	C7	1.431849
O4	C10	1.345617
O5	C13	1.215307
N6	C9	1.399924
N6	H26	1.009589
N6	C13	1.352234
C7	H24	1.095652
C7	C15	1.515167
C7	C14	1.518389
C8	C13	1.501984
C8	C18	1.388860
C8	C11	1.398155
C9	C16	1.398934
C9	C12	1.388195
C10	C12	1.398663
C10	C17	1.391525
C11	C19	1.387482
C11	C21	1.501627
C12	H25	1.078403
C14	H29	1.090498
C14	H28	1.090620
C14	H27	1.091406
C15	H31	1.090052
C15	H32	1.090512
C15	H30	1.091427
C16	C20	1.379509
C16	H33	1.083119
C17	H34	1.080554
C17	C20	1.389624
C18	H35	1.082598
C18	C22	1.387675
C19	H36	1.081130
C19	C23	1.387690
C20	H37	1.082145
C22	C23	1.383591
C22	H38	1.081643
C23	H39	1.081425

Solvation input


CPCM Dielectric	-0.03077798Eh
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	-1162.35433209	Eh
Nuclear Repulsion	1902.47096206	Eh
Electronic Energy	-3064.82529414	Eh
One Electron Energy	-5371.98895013	Eh
Two Electron Energy	2307.16365599	Eh
Potential Energy	-2320.08279811	Eh
Kinetic Energy	1157.72846602	Eh
Virial Ratio	2.00399564
Dispersion correction	-0.016573531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.47888	-41.50239	-0.02351
y	-2.43208	4.02972	1.59764
z	14.28201	-11.88390	2.39811
μ [Debye]			7.32459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.35433209	Eh
Final Single Point Energy	-1162.37090562
CPCM Dielectric	-0.03077798	Eh
Nuclear Repulsion	1902.47096206	Eh
Dispersion correction	-0.016573531	Eh

Report data

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