diflufenican_CONF1_octanol

Title:	diflufenican_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358189
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_CONF1_octanol
H	-2.850402	0.473664	1.075772
C	-2.726058	-0.360814	0.399841
C	-3.730580	-1.300711	0.220516
C	-5.052089	-1.129777	0.904361
C	-3.548199	-2.384568	-0.632718
C	-2.348585	-2.524706	-1.307861
C	-1.338600	-1.586977	-1.149928
H	-0.398630	-1.694697	-1.675827
C	-1.537911	-0.515881	-0.298073
O	-0.475144	0.333091	-0.104400
F	-5.535471	-2.290959	1.361614
F	-5.974756	-0.635142	0.064857
F	-4.990374	-0.295573	1.945535
H	-2.196417	-3.368557	-1.966947
H	1.309388	4.441396	-0.113801
C	0.463842	3.793515	-0.302887
C	0.589048	2.425881	-0.099019
C	-0.559436	1.658239	-0.348926
N	-1.687785	2.149507	-0.792863
C	-1.774018	3.458360	-1.005850
H	-2.723386	3.820460	-1.382053
C	-0.728555	4.327463	-0.765157
H	-0.838141	5.388031	-0.940085
H	-4.328103	-3.120896	-0.775088
C	1.917555	1.920221	0.367156
O	2.643544	2.637611	1.033417
N	2.261200	0.680643	-0.051441
F	6.872967	-2.291718	0.494732
C	5.761723	-1.550643	0.394227
C	5.718935	-0.300644	0.971310
H	6.573181	0.085763	1.510969
C	4.569620	0.469486	0.851873
H	4.555366	1.446224	1.304849
C	3.457735	-0.005026	0.157174
C	3.559006	-1.282927	-0.395731
F	2.501494	-1.764534	-1.068876
C	4.682850	-2.068289	-0.295824
H	4.711080	-3.051713	-0.747330
H	1.573762	0.182751	-0.596543

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	1.081063
C2	C9	1.386659
C2	C3	1.387310
C3	C5	1.391408
C3	C4	1.497748
C4	F12	1.341918
C4	F11	1.338313
C4	F13	1.335570
C5	C6	1.383666
C5	H24	1.081988
C6	H14	1.081496
C6	C7	1.387209
C7	C9	1.382978
C7	H8	1.082459
C9	O10	1.373949
O10	C18	1.350154
H15	C16	1.081874
C16	C17	1.388402
C16	C22	1.385859
C17	C25	1.495975
C17	C18	1.403832
C18	N19	1.308280
N19	C20	1.328870
C20	C22	1.380676
C20	H21	1.083487
C22	H23	1.080469
C25	N27	1.352726
C25	O26	1.218857
N27	H39	1.008763
N27	C34	1.394761
F28	C29	1.339461
C29	C37	1.381338
C29	C30	1.377444
C30	H31	1.081794
C30	C32	1.388629
C32	H33	1.076758
C32	C34	1.394294
C34	C35	1.396063
C35	C37	1.374700
C35	F36	1.342908
C37	H38	1.082487

Solvation input


CPCM Dielectric	-0.02532296Eh
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	-1490.02533179	Eh
Nuclear Repulsion	2515.89792583	Eh
Electronic Energy	-4005.92325762	Eh
One Electron Energy	-7045.66979382	Eh
Two Electron Energy	3039.74653620	Eh
Potential Energy	-2974.47016950	Eh
Kinetic Energy	1484.44483771	Eh
Virial Ratio	2.00375931
Dispersion correction	-0.017866813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.67256	-11.56696	0.10560
y	11.26471	-11.25872	0.00599
z	-6.96880	5.48840	-1.48040
μ [Debye]			3.77248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02533179	Eh
Final Single Point Energy	-1490.0431986
CPCM Dielectric	-0.02532296	Eh
Nuclear Repulsion	2515.89792583	Eh
Dispersion correction	-0.017866813	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License