fluopicolide_CONF35_octanol

Title:	fluopicolide_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396889
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_CONF35_octanol
Cl	0.579382	2.074700	-1.002620
Cl	-4.018838	-1.646652	1.545906
Cl	-1.736244	0.056993	-3.022967
F	5.464950	-0.664062	1.242911
F	5.623819	1.095789	0.013357
F	5.683715	1.267151	2.156126
O	-2.856143	1.361035	-0.112585
N	-1.243096	-0.044289	0.644152
N	1.602263	0.350129	2.392761
C	-0.605713	0.862206	1.571566
C	0.887444	0.863553	1.399469
C	1.510542	1.365061	0.259174
C	3.608244	0.755116	1.183402
C	-2.929088	-0.905471	-0.807161
C	2.887846	1.307866	0.138867
C	-2.339070	0.261380	-0.061926
C	2.918628	0.298120	2.298451
C	5.098000	0.619142	1.142017
C	-3.744604	-1.822869	-0.154271
C	-2.743149	-1.062534	-2.175278
C	-4.349696	-2.870276	-0.828158
C	-3.332531	-2.103412	-2.873318
C	-4.136225	-3.002027	-2.190529
H	-0.826836	0.564030	2.597360
H	-1.014792	1.860811	1.422477
H	-0.938323	-1.006777	0.658688
H	3.371703	1.690216	-0.750011
H	3.443039	-0.130978	3.145076
H	-4.979858	-3.572052	-0.299521
H	-3.168746	-2.211752	-3.936643
H	-4.602488	-3.816729	-2.727784

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	1.721270
Cl2	C19	1.731144
Cl3	C20	1.727940
F4	C18	1.338449
F5	C18	1.333248
F6	C18	1.338430
O7	C16	1.216212
N8	H26	1.009694
N8	C16	1.339081
N8	C10	1.445021
N9	C17	1.320763
N9	C11	1.327102
C10	C11	1.503043
C10	H24	1.090898
C10	H25	1.089397
C11	C12	1.392851
C12	C15	1.383731
C13	C17	1.388434
C13	C18	1.496521
C13	C15	1.384037
C14	C20	1.389599
C14	C16	1.505004
C14	C19	1.390306
C15	H27	1.081856
C17	H28	1.084392
C19	C21	1.384674
C20	C22	1.384940
C21	C23	1.385274
C21	H29	1.081227
C22	C23	1.385508
C22	H30	1.081306
C23	H31	1.081565

Solvation input


CPCM Dielectric	-0.02935437Eh
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	-2403.36249986	Eh
Nuclear Repulsion	2336.80267161	Eh
Electronic Energy	-4740.16517147	Eh
One Electron Energy	-7957.07641430	Eh
Two Electron Energy	3216.91124283	Eh
Potential Energy	-4800.90411972	Eh
Kinetic Energy	2397.54161986	Eh
Virial Ratio	2.00242785
Dispersion correction	-0.016701285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.80805	17.20003	0.39198
y	-8.42381	6.35819	-2.06562
z	0.27581	-0.59477	-0.31896
μ [Debye]			5.40525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36249986	Eh
Final Single Point Energy	-2403.37920115
CPCM Dielectric	-0.02935437	Eh
Nuclear Repulsion	2336.80267161	Eh
Dispersion correction	-0.016701285	Eh

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