diflufenican_CONF13_water

Title:	diflufenican_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358165
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_CONF13_water
H	-2.305610	0.774879	0.077669
C	-1.742060	-0.074827	-0.285924
C	-1.736336	-1.279200	0.404712
C	-2.446121	-1.402562	1.716648
C	-1.042177	-2.382169	-0.079230
C	-0.351267	-2.274810	-1.275000
C	-0.323817	-1.074786	-1.966431
H	0.231110	-0.981612	-2.891032
C	-1.007463	0.019016	-1.458640
O	-0.949128	1.171763	-2.200108
F	-3.197791	-0.337885	2.004494
F	-1.577037	-1.550775	2.728105
F	-3.252111	-2.471767	1.749932
H	0.188555	-3.126827	-1.664913
H	0.118537	4.369459	0.876341
C	-0.367717	4.070560	-0.043503
C	-0.268918	2.752220	-0.471053
C	-0.941932	2.417073	-1.651662
N	-1.600960	3.291012	-2.379238
C	-1.639682	4.555831	-1.978320
H	-2.176882	5.243323	-2.619563
C	-1.049996	4.998213	-0.809095
H	-1.120654	6.033670	-0.509937
H	-1.033274	-3.317733	0.464276
C	0.473421	1.792096	0.398689
O	0.209062	1.704788	1.586233
N	1.440829	1.085412	-0.226688
F	3.586725	-3.834252	1.024640
C	3.080835	-2.623009	0.760102
C	2.350924	-1.963962	1.725057
H	2.190656	-2.410269	2.697094
C	1.820690	-0.713488	1.440603
H	1.254188	-0.209687	2.205106
C	2.007023	-0.123137	0.191935
C	2.771462	-0.829611	-0.734708
F	2.963926	-0.282728	-1.944224
C	3.313464	-2.068050	-0.482966
H	3.890915	-2.584289	-1.238902
H	1.615317	1.337772	-1.190040

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	1.082492
C2	C9	1.386976
C2	C3	1.388353
C3	C5	1.390179
C3	C4	1.496726
C4	F12	1.341760
C4	F11	1.334691
C4	F13	1.339376
C5	H24	1.082016
C5	C6	1.385189
C6	C7	1.385239
C6	H14	1.081375
C7	H8	1.082364
C7	C9	1.386227
C9	O10	1.371861
O10	C18	1.360750
H15	C16	1.082542
C16	C22	1.382814
C16	C17	1.389453
C17	C25	1.493103
C17	C18	1.399682
C18	N19	1.314326
N19	C20	1.327404
C20	H21	1.082784
C20	C22	1.382215
C22	H23	1.080120
C25	O26	1.219741
C25	N27	1.351435
N27	C34	1.398718
N27	H39	1.011029
F28	C29	1.339035
C29	C37	1.381055
C29	C30	1.377770
C30	C32	1.387713
C30	H31	1.081541
C32	C34	1.393702
C32	H33	1.076664
C34	C35	1.393607
C35	C37	1.375090
C35	F36	1.341288
C37	H38	1.082308

Solvation input


CPCM Dielectric	-0.03563896Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.5200
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1490.01105751	Eh
Nuclear Repulsion	2760.45247243	Eh
Electronic Energy	-4250.46352994	Eh
One Electron Energy	-7534.84809728	Eh
Two Electron Energy	3284.38456734	Eh
Potential Energy	-2974.44631002	Eh
Kinetic Energy	1484.43525250	Eh
Virial Ratio	2.00375618
Dispersion correction	-0.025328838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.09667	-2.83007	1.26660
y	12.77608	-11.91751	0.85857
z	-8.74142	7.55413	-1.18729
μ [Debye]			4.92286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01105751	Eh
Final Single Point Energy	-1490.03638635
CPCM Dielectric	-0.03563896	Eh
Nuclear Repulsion	2760.45247243	Eh
Dispersion correction	-0.025328838	Eh

Report data

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