fluopicolide_CONF39_octanol

Title:	fluopicolide_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396887
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF39_octanol
Cl	1.874944	-2.137835	-0.614877
Cl	-2.493812	0.795145	-3.169664
Cl	-3.547539	-1.250381	1.683548
F	5.583088	1.899116	0.708423
F	4.720060	2.420974	2.607986
F	5.490212	0.437923	2.282684
O	-3.365318	1.830093	0.086197
N	-1.285977	0.950490	0.098217
N	1.178887	1.442965	0.868595
C	-0.352922	-0.107953	-0.188445
C	1.019236	0.265055	0.294557
C	2.097518	-0.606747	0.143274
C	3.481306	0.997889	1.213783
C	-3.096296	-0.343536	-0.808222
C	3.343602	-0.241717	0.603719
C	-2.594200	0.919404	-0.164684
C	2.368464	1.812715	1.318981
C	4.819890	1.441444	1.707829
C	-3.127778	-0.481609	-2.189408
C	-3.595409	-1.386893	-0.039984
C	-3.635042	-1.617582	-2.796523
C	-4.107986	-2.535614	-0.617803
C	-4.125251	-2.639918	-1.999672
H	-0.298313	-0.314464	-1.261751
H	-0.648768	-1.043236	0.296042
H	-0.906316	1.782524	0.536889
H	4.184237	-0.913868	0.487708
H	2.419889	2.792991	1.776085
H	-3.647695	-1.705593	-3.874278
H	-4.488181	-3.338566	-0.001135
H	-4.523635	-3.532809	-2.462293

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.722952
Cl2	C19	1.730004
Cl3	C20	1.729592
F4	C18	1.338188
F5	C18	1.334064
F6	C18	1.336729
O7	C16	1.219393
N8	C16	1.334740
N8	H26	1.014325
N8	C10	1.439815
N9	C17	1.324634
N9	C11	1.320030
C10	H25	1.094078
C10	H24	1.094356
C10	C11	1.501747
C11	C12	1.394854
C12	C15	1.377673
C13	C17	1.383266
C13	C18	1.494199
C13	C15	1.388439
C14	C16	1.503748
C14	C19	1.388427
C14	C20	1.388487
C15	H27	1.082549
C17	H28	1.082834
C19	C21	1.384319
C20	C22	1.384258
C21	C23	1.385802
C21	H29	1.081417
C22	C23	1.385907
C22	H30	1.081462
C23	H31	1.081657

Solvation input


CPCM Dielectric	-0.02823331Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.36240940	Eh
Nuclear Repulsion	2325.82712380	Eh
Electronic Energy	-4729.18953320	Eh
One Electron Energy	-7934.33841055	Eh
Two Electron Energy	3205.14887736	Eh
Potential Energy	-4800.91474142	Eh
Kinetic Energy	2397.55233202	Eh
Virial Ratio	2.00242334
Dispersion correction	-0.016877886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.50897	17.85000	1.34103
y	-6.77409	4.30965	-2.46444
z	-6.58546	5.77194	-0.81352
μ [Debye]			7.42521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.3624094	Eh
Final Single Point Energy	-2403.37928729
CPCM Dielectric	-0.02823331	Eh
Nuclear Repulsion	2325.8271238	Eh
Dispersion correction	-0.016877886	Eh

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