flutolanil_CONF24_water

Title:	flutolanil_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422435
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_CONF24_water
F	-2.487115	0.196678	-2.579475
F	-1.865934	-1.448185	-1.336793
F	-3.901590	-1.309004	-2.002257
O	4.537458	-0.202005	-0.237165
O	-0.229491	0.984891	-0.727524
N	-0.129276	-0.276408	1.174669
C	4.366843	0.867189	-1.176050
C	-2.219022	0.668357	0.525483
C	1.210490	-0.681832	1.234016
C	3.511818	-0.624153	0.531276
C	-3.215097	0.206080	-0.338034
C	2.203897	-0.160451	0.405063
C	-0.758634	0.471262	0.243581
C	4.346118	2.209452	-0.467625
C	5.518609	0.759582	-2.152498
C	1.523350	-1.647896	2.186723
C	3.827715	-1.594824	1.481848
C	-2.576295	1.394936	1.653621
C	-4.547785	0.478780	-0.061453
C	2.829893	-2.093907	2.298699
C	-2.867010	-0.586812	-1.563193
C	-3.908930	1.675391	1.918731
C	-4.893528	1.216351	1.061191
H	3.433443	0.721853	-1.729477
H	1.950265	0.591458	-0.321883
H	-0.720840	-0.677094	1.888904
H	4.185576	3.007005	-1.193446
H	3.550673	2.281083	0.274746
H	5.296497	2.397940	0.034583
H	6.479679	0.882357	-1.650639
H	5.433746	1.540752	-2.907491
H	5.516082	-0.200995	-2.668064
H	0.751867	-2.050411	2.831023
H	4.845898	-1.950437	1.570737
H	-1.809070	1.759616	2.323828
H	-5.332318	0.118356	-0.711838
H	3.072421	-2.847114	3.036304
H	-4.172206	2.250728	2.795354
H	-5.935090	1.423336	1.263435

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	1.338285
F2	C21	1.339916
F3	C21	1.335924
O4	C10	1.349314
O4	C7	1.433105
O5	C13	1.219365
N6	C9	1.401022
N6	C13	1.349825
N6	H26	1.010262
C7	C14	1.517882
C7	C15	1.513801
C7	H24	1.094824
C8	C13	1.500349
C8	C18	1.388617
C8	C11	1.396971
C9	C12	1.394940
C9	C16	1.392412
C10	C17	1.394841
C10	C12	1.393415
C11	C21	1.500286
C11	C19	1.388135
C12	H25	1.076172
C14	H27	1.090266
C14	H28	1.090403
C14	H29	1.091312
C15	H30	1.091142
C15	H31	1.089698
C15	H32	1.090194
C16	C20	1.385106
C16	H33	1.082740
C17	H34	1.082155
C17	C20	1.382743
C18	H35	1.082037
C18	C22	1.387391
C19	C23	1.387040
C19	H36	1.080925
C20	H37	1.081759
C22	H38	1.081108
C22	C23	1.384025
C23	H39	1.081017

Solvation input


CPCM Dielectric	-0.03423290Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1162.34449536	Eh
Nuclear Repulsion	1928.85664225	Eh
Electronic Energy	-3091.20113760	Eh
One Electron Energy	-5424.61579035	Eh
Two Electron Energy	2333.41465275	Eh
Potential Energy	-2320.08667658	Eh
Kinetic Energy	1157.74218123	Eh
Virial Ratio	2.00397525
Dispersion correction	-0.016990762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.02155	-34.42288	-1.40133
y	11.05723	-10.67201	0.38522
z	10.50939	-8.16100	2.34839
μ [Debye]			7.01972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34449536	Eh
Final Single Point Energy	-1162.36148612
CPCM Dielectric	-0.0342329	Eh
Nuclear Repulsion	1928.85664225	Eh
Dispersion correction	-0.016990762	Eh

Report data

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