fluopyram_CONF67_octanol

Title:	fluopyram_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422504
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_CONF67_octanol
Cl	-3.554483	-2.937593	-1.479057
F	1.955266	1.013223	1.608794
F	3.529874	-0.457263	1.642727
F	3.949991	1.584442	2.149572
F	-5.107075	0.980747	1.987413
F	-3.592631	2.484633	1.709601
F	-4.965158	2.024099	0.116565
O	3.404771	-2.195909	-1.204206
N	1.496889	-1.231226	-0.447043
N	-1.117812	-0.447034	0.363574
C	-0.591322	-2.528839	-0.763562
C	0.775464	-2.435036	-0.102019
C	-1.576685	-1.491994	-0.309888
C	3.320673	0.168032	-1.131385
C	2.750151	-1.206523	-0.909100
C	3.558948	1.105993	-0.122621
C	-2.945809	-1.600039	-0.577217
C	-3.307054	0.437242	0.590343
C	-3.821477	-0.638450	-0.121976
C	3.677711	0.477776	-2.439214
C	4.105080	2.344203	-0.444039
C	-1.941814	0.492746	0.802782
C	3.250548	0.809702	1.316443
C	4.216724	1.713892	-2.755387
C	4.424461	2.651193	-1.756370
C	-4.238010	1.487280	1.103793
H	-0.485434	-2.474056	-1.851867
H	-0.993697	-3.522795	-0.555044
H	0.668257	-2.498869	0.983639
H	1.367416	-3.292406	-0.414139
H	1.019766	-0.368049	-0.234786
H	-4.881609	-0.731906	-0.320949
H	3.519234	-0.252816	-3.221819
H	4.298958	3.079004	0.325061
H	-1.482319	1.311135	1.342058
H	4.476403	1.941209	-3.780663
H	4.847131	3.618599	-1.991295

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	1.724196
F2	C23	1.343371
F3	C23	1.337791
F4	C23	1.335495
F5	C26	1.338893
F6	C26	1.333503
F7	C26	1.338483
O8	C15	1.222497
N9	H31	1.008848
N9	C15	1.335954
N9	C12	1.445218
N10	C22	1.324790
N10	C13	1.325163
C11	H28	1.092398
C11	H27	1.094816
C11	C13	1.500603
C11	C12	1.521362
C12	H29	1.092804
C12	H30	1.087616
C13	C17	1.399157
C14	C15	1.504762
C14	C20	1.390624
C14	C16	1.397909
C16	C21	1.390947
C16	C23	1.501268
C17	C19	1.377930
C18	C19	1.388936
C18	C26	1.494286
C18	C22	1.382784
C19	H32	1.082684
C20	H33	1.082289
C20	C24	1.385093
C21	H34	1.081220
C21	C25	1.385085
C22	H35	1.082458
C24	H36	1.081803
C24	C25	1.385541
C25	H37	1.081533

Solvation input


CPCM Dielectric	-0.02597593Eh
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	-1860.57357105	Eh
Nuclear Repulsion	2538.89302588	Eh
Electronic Energy	-4399.46659694	Eh
One Electron Energy	-7610.73108182	Eh
Two Electron Energy	3211.26448488	Eh
Potential Energy	-3715.38010792	Eh
Kinetic Energy	1854.80653686	Eh
Virial Ratio	2.00310924
Dispersion correction	-0.018199239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.28155	-21.52500	-1.24345
y	-6.16548	7.21323	1.04775
z	-15.69725	14.80155	-0.89569
μ [Debye]			4.71859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.57357105	Eh
Final Single Point Energy	-1860.59177029
CPCM Dielectric	-0.02597593	Eh
Nuclear Repulsion	2538.89302588	Eh
Dispersion correction	-0.018199239	Eh

Report data

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