Bistrifluron_CONF1_octanol

Title:	Bistrifluron_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344213
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H7ClF8N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Bistrifluron_CONF1_octanol
Cl	-0.719204	-2.367922	-0.319071
F	-3.353393	-3.308544	0.629292
F	-5.074594	-2.351272	-0.214451
F	-3.464165	-2.959660	-1.492801
F	-5.400403	2.288438	0.284875
F	-3.787025	3.226349	1.355643
F	-3.861823	3.341647	-0.788510
F	4.687736	-1.589032	1.678894
F	4.634212	1.666555	-1.673781
O	0.722534	2.544602	0.416923
O	2.549753	-1.099252	-0.182928
N	0.302194	0.324736	0.030292
N	2.468565	1.139893	0.213780
C	-3.092341	-1.087232	-0.122213
C	-3.274609	1.276954	0.145113
C	-1.083950	0.281829	0.024830
C	-1.708120	-0.966569	-0.123959
C	-3.883222	0.042795	0.016528
C	-1.896228	1.404941	0.151297
C	-3.746525	-2.431888	-0.298102
C	-4.089009	2.531118	0.252409
C	1.093639	1.406846	0.228200
C	4.603317	0.043487	0.009200
C	3.116025	-0.039323	-0.002386
C	5.344512	-0.791234	0.837231
C	5.318199	0.869081	-0.848192
C	6.722369	-0.803807	0.837743
C	6.695877	0.877276	-0.896991
C	7.389958	0.034766	-0.042433
H	-1.442379	2.378123	0.250568
H	-4.959146	-0.044860	0.015489
H	0.800722	-0.554681	-0.094360
H	3.029415	1.958533	0.415039
H	7.260103	-1.457408	1.511173
H	7.212143	1.524552	-1.592722
H	8.471042	0.029958	-0.063431

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	1.726214
F2	C20	1.335342
F3	C20	1.333141
F4	C20	1.336255
F5	C21	1.334055
F6	C21	1.338531
F7	C21	1.338687
F8	C25	1.332754
F9	C26	1.336189
O10	C22	1.211538
O11	C24	1.215199
N12	C16	1.386819
N12	C22	1.355181
N12	H32	1.018549
N13	H33	1.012536
N13	C22	1.400676
N13	C24	1.362528
C14	C17	1.389471
C14	C18	1.386255
C14	C20	1.505654
C15	C19	1.384324
C15	C21	1.499229
C15	C18	1.382061
C16	C19	1.391823
C16	C17	1.403647
C18	H31	1.079489
C19	H30	1.078386
C23	C26	1.388446
C23	C25	1.389879
C23	C24	1.489641
C25	C27	1.377914
C26	C28	1.378566
C27	C29	1.386935
C27	H34	1.081601
C28	C29	1.386305
C28	H35	1.081452
C29	H36	1.081299

Solvation input


CPCM Dielectric	-0.02653008Eh
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	-2133.14227304	Eh
Nuclear Repulsion	3001.08481672	Eh
Electronic Energy	-5134.22708976	Eh
One Electron Energy	-8912.02771407	Eh
Two Electron Energy	3777.80062432	Eh
Potential Energy	-4259.78126557	Eh
Kinetic Energy	2126.63899254	Eh
Virial Ratio	2.00305801
Dispersion correction	-0.016934774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.61227	-31.20334	3.40893
y	6.51995	-6.16463	0.35531
z	1.02387	-0.91217	0.11170
μ [Debye]			8.71638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2133.14227304	Eh
Final Single Point Energy	-2133.15920781
CPCM Dielectric	-0.02653008	Eh
Nuclear Repulsion	3001.08481672	Eh
Dispersion correction	-0.016934774	Eh

Report data

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