diflufenican_CONF53_octanol

Title:	diflufenican_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358174
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H11F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diflufenican_CONF53_octanol
H	-1.957633	-0.453662	1.278017
C	-2.534825	-0.493964	0.362437
C	-3.725915	-1.207422	0.281302
C	-4.224785	-1.895068	1.514410
C	-4.443366	-1.241192	-0.905033
C	-3.955984	-0.565869	-2.016799
C	-2.766841	0.139952	-1.955010
H	-2.384995	0.650433	-2.829037
C	-2.070024	0.167934	-0.756711
O	-0.837183	0.765972	-0.652549
F	-5.190202	-2.779482	1.256400
F	-4.725245	-1.017133	2.396626
F	-3.245917	-2.554734	2.148583
H	-4.509524	-0.596702	-2.945392
H	1.712202	4.449397	-0.549967
C	0.742841	3.990969	-0.692646
C	0.617093	2.611681	-0.588749
C	-0.678143	2.100178	-0.769526
N	-1.733196	2.834750	-1.015075
C	-1.580803	4.149794	-1.125694
H	-2.478054	4.719682	-1.336362
C	-0.360527	4.778836	-0.978507
H	-0.275593	5.851724	-1.073483
H	-5.371954	-1.789012	-0.985462
C	1.838705	1.833103	-0.215629
O	2.772509	2.390170	0.335775
N	1.867954	0.518495	-0.528774
F	5.829215	-2.857182	1.269129
C	4.864854	-2.042703	0.825858
C	3.569196	-2.239994	1.259493
H	3.329719	-3.040970	1.945553
C	2.588438	-1.371679	0.809502
H	1.568114	-1.493523	1.149951
C	2.884286	-0.339793	-0.072166
C	4.197848	-0.204402	-0.499927
F	4.496348	0.747648	-1.383485
C	5.206580	-1.034887	-0.054849
H	6.225355	-0.903520	-0.396530
H	1.043539	0.085878	-0.916957

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.083080
C2	C9	1.380812
C2	C3	1.390791
C3	C4	1.497426
C3	C5	1.386819
C4	F13	1.339969
C4	F12	1.341468
C4	F11	1.334461
C5	C6	1.389110
C5	H24	1.081134
C6	H14	1.081500
C6	C7	1.384219
C7	H8	1.081813
C7	C9	1.386455
C9	O10	1.374189
O10	C18	1.348734
H15	C16	1.081746
C16	C22	1.385594
C16	C17	1.388900
C17	C25	1.495907
C17	C18	1.404262
C18	N19	1.308827
N19	C20	1.328458
C20	C22	1.380736
C20	H21	1.083611
C22	H23	1.080427
C25	N27	1.351706
C25	O26	1.219164
N27	H39	1.008714
N27	C34	1.406442
F28	C29	1.337856
C29	C30	1.380468
C29	C37	1.381345
C30	H31	1.081476
C30	C32	1.385045
C32	C34	1.389120
C32	H33	1.082503
C34	C35	1.388076
C35	F36	1.332733
C35	C37	1.380341
C37	H38	1.082546

Solvation input


CPCM Dielectric	-0.03163017Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.6280
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1490.02496432	Eh
Nuclear Repulsion	2514.41825912	Eh
Electronic Energy	-4004.44322344	Eh
One Electron Energy	-7043.03143987	Eh
Two Electron Energy	3038.58821643	Eh
Potential Energy	-2974.49328592	Eh
Kinetic Energy	1484.46832161	Eh
Virial Ratio	2.00374319
Dispersion correction	-0.017806065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07095	-1.55965	-1.48870
y	14.48640	-14.44515	0.04125
z	-11.64155	9.96152	-1.68003
μ [Debye]			5.70658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02496432	Eh
Final Single Point Energy	-1490.04277038
CPCM Dielectric	-0.03163017	Eh
Nuclear Repulsion	2514.41825912	Eh
Dispersion correction	-0.017806065	Eh

Report data

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