diflufenican_CONF11_octanol

Title:	diflufenican_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358188
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_CONF11_octanol
H	-1.444384	-0.244928	1.573241
C	-1.555624	-0.325748	0.499884
C	-1.580899	-1.552652	-0.141795
C	-1.505191	-2.823419	0.646020
C	-1.707579	-1.626402	-1.525420
C	-1.829633	-0.457695	-2.256434
C	-1.821516	0.781510	-1.630299
H	-1.938314	1.684679	-2.216948
C	-1.667636	0.834472	-0.254170
O	-1.660721	2.012368	0.443742
F	-1.162892	-2.623626	1.921315
F	-0.616430	-3.682888	0.131313
F	-2.688502	-3.455466	0.653830
H	-1.940402	-0.506624	-3.331310
H	1.552180	4.422491	-1.700403
C	0.608327	4.370936	-1.172358
C	0.156007	3.147983	-0.694325
C	-1.087581	3.139219	-0.052979
N	-1.795189	4.222710	0.166477
C	-1.321805	5.389893	-0.250343
H	-1.930198	6.258929	-0.029245
C	-0.130473	5.518083	-0.941710
H	0.209644	6.484847	-1.284432
H	-1.717041	-2.580698	-2.036104
C	0.982432	1.931344	-0.957301
O	1.376356	1.678522	-2.080592
N	1.253232	1.190394	0.142476
F	3.000859	-4.011588	0.657362
C	2.597453	-2.743768	0.505152
C	2.515418	-2.202803	-0.759169
H	2.775877	-2.791744	-1.628540
C	2.094521	-0.889801	-0.912702
H	2.031975	-0.481472	-1.907298
C	1.752206	-0.113091	0.192744
C	1.864389	-0.711601	1.446640
F	1.534942	0.017088	2.525043
C	2.278443	-2.010447	1.631334
H	2.345772	-2.433969	2.625420
H	0.962835	1.581166	1.027941

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	1.082128
C2	C9	1.388256
C2	C3	1.384805
C3	C4	1.497075
C3	C5	1.391368
C4	F11	1.335464
C4	F13	1.341555
C4	F12	1.339219
C5	H24	1.082390
C5	C6	1.383891
C6	H14	1.081676
C6	C7	1.388431
C7	C9	1.385718
C7	H8	1.083288
C9	O10	1.369149
O10	C18	1.358313
H15	C16	1.082750
C16	C22	1.383824
C16	C17	1.388785
C17	C25	1.494103
C17	C18	1.399254
C18	N19	1.312563
N19	C20	1.326705
C20	C22	1.383363
C20	H21	1.083628
C22	H23	1.080634
C25	N27	1.353458
C25	O26	1.216913
N27	C34	1.396630
N27	H39	1.010486
F28	C29	1.339131
C29	C37	1.381236
C29	C30	1.377636
C30	H31	1.081895
C30	C32	1.387336
C32	C34	1.393725
C32	H33	1.076971
C34	C35	1.393935
C35	C37	1.375701
C35	F36	1.342563
C37	H38	1.082641

Solvation input


CPCM Dielectric	-0.02979021Eh
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	-1490.01955176	Eh
Nuclear Repulsion	2761.12802922	Eh
Electronic Energy	-4251.14758097	Eh
One Electron Energy	-7536.18712605	Eh
Two Electron Energy	3285.03954508	Eh
Potential Energy	-2974.45456360	Eh
Kinetic Energy	1484.43501184	Eh
Virial Ratio	2.00376206
Dispersion correction	-0.024867831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81406	-0.33940	0.47467
y	23.50422	-21.73893	1.76529
z	-13.85659	13.34591	-0.51068
μ [Debye]			4.82430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01955176	Eh
Final Single Point Energy	-1490.04441959
CPCM Dielectric	-0.02979021	Eh
Nuclear Repulsion	2761.12802922	Eh
Dispersion correction	-0.024867831	Eh

Report data

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