fluopyram_CONF103_octanol

Title:	fluopyram_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422534
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF103_octanol
Cl	-3.121577	-3.219100	-0.534284
F	5.818648	0.274105	-1.381777
F	5.465792	-0.716070	0.487742
F	4.248849	-1.181447	-1.227503
F	-5.326258	2.027910	0.977534
F	-4.006441	2.872064	-0.490777
F	-5.473691	1.410114	-1.077893
O	2.658980	-1.527115	1.309284
N	1.065596	-1.175295	-0.256685
N	-1.579895	-0.010270	1.181089
C	-0.688891	-2.256537	1.114731
C	0.337083	-2.398408	-0.015955
C	-1.756701	-1.265371	0.774496
C	2.599081	0.594142	0.245398
C	2.126252	-0.811765	0.475776
C	3.889848	0.902695	-0.189921
C	-2.885173	-1.602514	0.023846
C	-3.619374	0.650031	0.150281
C	-3.831682	-0.645559	-0.289404
C	1.728575	1.623768	0.582120
C	4.290098	2.229696	-0.274621
C	-2.471585	0.918440	0.882964
C	4.854281	-0.180647	-0.574586
C	2.136869	2.947413	0.508478
C	3.418586	3.249145	0.081318
C	-4.609055	1.738891	-0.115882
H	-1.117566	-3.238258	1.320197
H	-0.182073	-1.928582	2.022951
H	1.037745	-3.193847	0.234385
H	-0.149552	-2.687724	-0.946717
H	0.688683	-0.517032	-0.919402
H	-4.707077	-0.918110	-0.863221
H	0.730996	1.383566	0.930375
H	5.281769	2.487988	-0.619682
H	-2.259468	1.916949	1.249411
H	1.452924	3.738259	0.786896
H	3.747032	4.277731	0.017380

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	C17	1.726484
F2	C23	1.337296
F3	C23	1.337596
F4	C23	1.339571
F5	C26	1.339205
F6	C26	1.337076
F7	C26	1.334599
O8	C15	1.220762
N9	H31	1.007257
N9	C15	1.339270
N9	C12	1.443845
N10	C22	1.321549
N10	C13	1.331111
C11	H28	1.090542
C11	C13	1.496124
C11	H27	1.090759
C11	C12	1.533363
C12	H30	1.089420
C12	H29	1.089183
C13	C17	1.396635
C14	C16	1.396706
C14	C15	1.501072
C14	C20	1.389709
C16	C21	1.388635
C16	C23	1.500576
C17	C19	1.381943
C18	C19	1.384540
C18	C22	1.387908
C18	C26	1.495302
C19	H32	1.081604
C20	C24	1.387142
C20	H33	1.083579
C21	H34	1.081292
C21	C25	1.387625
C22	H35	1.084572
C24	H36	1.082005
C24	C25	1.384307
C25	H37	1.081644

Solvation input


CPCM Dielectric	-0.02992832Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1860.57260567	Eh
Nuclear Repulsion	2530.26086678	Eh
Electronic Energy	-4390.83347245	Eh
One Electron Energy	-7593.44014017	Eh
Two Electron Energy	3202.60666772	Eh
Potential Energy	-3715.37402614	Eh
Kinetic Energy	1854.80142047	Eh
Virial Ratio	2.00311148
Dispersion correction	-0.019227644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.71567	-9.69051	-1.97484
y	1.15735	0.02615	1.18350
z	6.20604	-7.32280	-1.11676
μ [Debye]			6.50412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57260567	Eh
Final Single Point Energy	-1860.59183332
CPCM Dielectric	-0.02992832	Eh
Nuclear Repulsion	2530.26086678	Eh
Dispersion correction	-0.019227644	Eh

Report data

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