diflufenican_CONF63_water

Title:	diflufenican_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358154
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_CONF63_water
H	-1.341661	-0.086731	1.647501
C	-1.587084	-0.247977	0.605027
C	-1.711505	-1.524194	0.075828
C	-1.493744	-2.700445	0.976244
C	-2.021725	-1.707172	-1.265491
C	-2.198338	-0.597362	-2.076245
C	-2.059691	0.686285	-1.570558
H	-2.200138	1.543085	-2.217590
C	-1.751309	0.846380	-0.228331
O	-1.629084	2.085303	0.352062
F	-1.183475	-3.808103	0.295868
F	-2.583492	-2.983771	1.705391
F	-0.499056	-2.487472	1.846567
H	-2.443328	-0.731793	-3.120798
H	1.656157	4.171795	-2.010281
C	0.673379	4.177614	-1.557787
C	0.222126	3.052080	-0.877485
C	-1.066488	3.121753	-0.335227
N	-1.825853	4.191012	-0.394717
C	-1.355942	5.269854	-1.011399
H	-2.004278	6.136930	-1.019570
C	-0.117467	5.310296	-1.623557
H	0.219975	6.203146	-2.129448
H	-2.120579	-2.696602	-1.689331
C	1.136526	1.872159	-0.815767
O	1.841093	1.577754	-1.767148
N	1.155758	1.211262	0.360810
F	3.360485	-3.689878	1.563091
C	2.855391	-2.489622	1.252955
C	2.984041	-1.448790	2.150502
H	3.492210	-1.588818	3.094706
C	2.451410	-0.216878	1.809607
H	2.542135	0.611963	2.499743
C	1.779604	-0.020250	0.607665
C	1.667330	-1.107316	-0.252798
F	0.982876	-0.984940	-1.389506
C	2.209494	-2.341044	0.043187
H	2.100181	-3.168514	-0.645815
H	0.687635	1.626806	1.154276

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	1.083044
C2	C9	1.385306
C2	C3	1.387178
C3	C4	1.497243
C3	C5	1.388832
C4	F11	1.336445
C4	F12	1.341447
C4	F13	1.338740
C5	H24	1.080918
C5	C6	1.385710
C6	H14	1.081288
C6	C7	1.386612
C7	H8	1.082812
C7	C9	1.386471
C9	O10	1.373581
O10	C18	1.364958
H15	C16	1.081960
C16	C22	1.383015
C16	C17	1.390420
C17	C25	1.494038
C17	C18	1.399794
C18	N19	1.312817
N19	C20	1.328538
C20	C22	1.382097
C20	H21	1.082694
C22	H23	1.080266
C25	N27	1.349625
C25	O26	1.219924
N27	C34	1.402406
N27	H39	1.010645
F28	C29	1.338626
C29	C30	1.380389
C29	C37	1.379419
C30	C32	1.384743
C30	H31	1.081372
C32	C34	1.390917
C32	H33	1.082357
C34	C35	1.390940
C35	F36	1.332501
C35	C37	1.379722
C37	H38	1.082303

Solvation input


CPCM Dielectric	-0.04352997Eh
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	-1490.01161119	Eh
Nuclear Repulsion	2769.85480873	Eh
Electronic Energy	-4259.86641993	Eh
One Electron Energy	-7554.34811654	Eh
Two Electron Energy	3294.48169661	Eh
Potential Energy	-2974.45412486	Eh
Kinetic Energy	1484.44251366	Eh
Virial Ratio	2.00375164
Dispersion correction	-0.024538162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42936	-0.37729	0.05207
y	24.28192	-22.33730	1.94462
z	-7.90422	8.28681	0.38259
μ [Debye]			5.03933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01161119	Eh
Final Single Point Energy	-1490.03614936
CPCM Dielectric	-0.04352997	Eh
Nuclear Repulsion	2769.85480873	Eh
Dispersion correction	-0.024538162	Eh

Report data

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