flutolanil_CONF24_gas

Title:	flutolanil_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422473
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_gas
F	-2.464257	0.349689	-2.594361
F	-1.898252	-1.375433	-1.432275
F	-3.924489	-1.146659	-2.111177
O	4.543750	-0.180509	-0.199701
O	-0.200667	1.065369	-0.665407
N	-0.134201	-0.349965	1.131190
C	4.355335	0.827066	-1.187620
C	-2.211251	0.652429	0.524951
C	1.214152	-0.718731	1.230081
C	3.522613	-0.607249	0.562007
C	-3.210475	0.253724	-0.363825
C	2.201818	-0.198066	0.395930
C	-0.743129	0.475871	0.238473
C	4.265683	2.205572	-0.551427
C	5.535284	0.716678	-2.133624
C	1.543442	-1.637101	2.222475
C	3.854746	-1.528040	1.556024
C	-2.565026	1.312858	1.694999
C	-4.539157	0.526025	-0.069824
C	2.862346	-2.032398	2.372177
C	-2.868843	-0.477235	-1.633637
C	-3.892709	1.592503	1.978860
C	-4.880227	1.198469	1.093591
H	3.439698	0.623779	-1.755464
H	1.924284	0.506469	-0.369254
H	-0.747681	-0.817496	1.778584
H	4.109440	2.962970	-1.320049
H	3.440774	2.283168	0.156283
H	5.189586	2.445288	-0.023198
H	6.475533	0.897257	-1.611235
H	5.445137	1.455150	-2.929981
H	5.582145	-0.270072	-2.593190
H	0.778547	-2.042073	2.874420
H	4.884446	-1.837912	1.671133
H	-1.790257	1.631577	2.381265
H	-5.322334	0.211231	-0.744670
H	3.117920	-2.748089	3.142296
H	-4.150916	2.117957	2.888375
H	-5.919721	1.407857	1.305760

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	1.330595
F2	C21	1.337667
F3	C21	1.338119
O4	C10	1.343513
O4	C7	1.423619
O5	C13	1.207796
N6	C9	1.401365
N6	C13	1.360052
N6	H26	1.007006
C7	C14	1.520874
C7	C15	1.516374
C7	H24	1.096432
C8	C13	1.506195
C8	C18	1.389365
C8	C11	1.395470
C9	C12	1.393694
C9	C16	1.391647
C10	C17	1.395076
C10	C12	1.392664
C11	C21	1.504472
C11	C19	1.387797
C12	H25	1.076523
C14	H27	1.090341
C14	H28	1.089656
C14	H29	1.090911
C15	H30	1.090673
C15	H31	1.089794
C15	H32	1.089529
C16	C20	1.384983
C16	H33	1.083558
C17	H34	1.081459
C17	C20	1.380341
C18	H35	1.082963
C18	C22	1.386189
C19	C23	1.386378
C19	H36	1.080684
C20	H37	1.081950
C22	H38	1.081661
C22	C23	1.383530
C23	H39	1.081391

Total SCF energy

	Value	Units
Total Energy	-1162.33263025	Eh
Nuclear Repulsion	1928.61076229	Eh
Electronic Energy	-3090.94339254	Eh
One Electron Energy	-5423.00086001	Eh
Two Electron Energy	2332.05746747	Eh
Potential Energy	-2320.09706863	Eh
Kinetic Energy	1157.76443838	Eh
Virial Ratio	2.00394570
Dispersion correction	-0.017027392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.93364	-33.77350	-0.83986
y	10.01476	-9.74352	0.27125
z	10.78047	-9.40617	1.37431
μ [Debye]			4.15151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33263025	Eh
Final Single Point Energy	-1162.34965764
Nuclear Repulsion	1928.61076229	Eh
Dispersion correction	-0.017027392	Eh

Report data

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