diflufenican_CONF69_water

Title:	diflufenican_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358152
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_CONF69_water
H	-2.272570	0.772043	-0.702705
C	-2.087242	0.131434	0.150122
C	-2.108884	-1.251296	0.016675
C	-2.409205	-1.845249	-1.323878
C	-1.901792	-2.077369	1.112148
C	-1.674974	-1.505055	2.355684
C	-1.629196	-0.129697	2.505346
H	-1.431681	0.314887	3.471916
C	-1.830177	0.678815	1.396888
O	-1.791066	2.035764	1.595443
F	-2.047915	-1.035827	-2.325053
F	-3.718016	-2.090905	-1.478550
F	-1.776203	-3.007514	-1.515257
H	-1.514858	-2.139913	3.216096
H	1.131348	3.354126	-1.626264
C	0.207263	3.490618	-1.079529
C	-0.136829	2.614048	-0.061144
C	-1.347070	2.851032	0.598088
N	-2.136252	3.863430	0.334647
C	-1.772424	4.713879	-0.622135
H	-2.440011	5.547441	-0.799283
C	-0.622294	4.562222	-1.370812
H	-0.375297	5.266847	-2.151287
H	-1.919099	-3.154244	1.014843
C	0.785941	1.522273	0.359479
O	1.093969	1.355324	1.527713
N	1.254056	0.758147	-0.651777
F	4.435703	-3.647062	0.239861
C	3.665235	-2.577153	0.011224
C	2.443525	-2.748190	-0.608695
H	2.108719	-3.730224	-0.913129
C	1.649129	-1.632371	-0.814917
H	0.682479	-1.743621	-1.286548
C	2.069142	-0.366005	-0.428976
C	3.319289	-0.245655	0.163205
F	3.765713	0.965714	0.499630
C	4.128012	-1.337100	0.405372
H	5.095734	-1.215969	0.874833
H	0.799734	0.828867	-1.552789

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	1.082608
C2	C9	1.385689
C2	C3	1.389323
C3	C5	1.387568
C3	C4	1.496681
C4	F11	1.337178
C4	F12	1.340618
C4	F13	1.337227
C5	C6	1.387578
C5	H24	1.081401
C6	C7	1.384234
C6	H14	1.081199
C7	H8	1.082093
C7	C9	1.386638
C9	O10	1.371956
O10	C18	1.362539
H15	C16	1.082350
C16	C22	1.386126
C16	C17	1.387041
C17	C25	1.490101
C17	C18	1.398367
C18	N19	1.310404
N19	C20	1.330814
C20	C22	1.380694
C20	H21	1.082534
C22	H23	1.080113
C25	N27	1.351169
C25	O26	1.219641
N27	H39	1.011550
N27	C34	1.406315
F28	C29	1.338133
C29	C37	1.381031
C29	C30	1.380626
C30	H31	1.081280
C30	C32	1.385151
C32	C34	1.388900
C32	H33	1.081307
C34	C35	1.388535
C35	F36	1.334126
C35	C37	1.379830
C37	H38	1.082383

Solvation input


CPCM Dielectric	-0.04809865Eh
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	-1490.01431975	Eh
Nuclear Repulsion	2698.72125004	Eh
Electronic Energy	-4188.73556979	Eh
One Electron Energy	-7411.61949306	Eh
Two Electron Energy	3222.88392327	Eh
Potential Energy	-2974.46372936	Eh
Kinetic Energy	1484.44940961	Eh
Virial Ratio	2.00374880
Dispersion correction	-0.022549500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72200	1.06525	0.34325
y	11.88857	-11.86463	0.02394
z	3.98799	-6.36555	-2.37756
μ [Debye]			6.10623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01431975	Eh
Final Single Point Energy	-1490.03686925
CPCM Dielectric	-0.04809865	Eh
Nuclear Repulsion	2698.72125004	Eh
Dispersion correction	-0.022549500	Eh

Report data

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