diflufenican_CONF6_water

Title:	diflufenican_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358155
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_CONF6_water
H	-1.417867	0.301471	-0.661211
C	-1.372586	-0.386935	0.169551
C	-1.974347	-1.637979	0.075500
C	-2.733820	-1.969349	-1.172683
C	-1.906654	-2.548033	1.119452
C	-1.229713	-2.192761	2.278165
C	-0.630981	-0.952064	2.394045
H	-0.095900	-0.681327	3.295227
C	-0.698603	-0.056001	1.334404
O	0.015147	1.098812	1.513819
F	-3.937256	-1.375216	-1.190802
F	-2.952139	-3.280158	-1.305288
F	-2.096413	-1.566240	-2.279344
H	-1.165430	-2.893607	3.099062
H	1.788679	4.662411	-0.533942
C	0.916112	4.069895	-0.291594
C	1.056395	2.889592	0.424539
C	-0.112975	2.188966	0.722219
N	-1.312729	2.573666	0.357647
C	-1.423244	3.684465	-0.364434
H	-2.426049	3.964106	-0.662682
C	-0.340399	4.468536	-0.715562
H	-0.477845	5.369984	-1.294432
H	-2.368143	-3.522896	1.051130
C	2.409891	2.530677	0.940225
O	3.072023	3.379579	1.521267
N	2.891841	1.287047	0.739281
F	0.689875	-2.913303	-2.057674
C	1.228071	-1.882741	-1.394414
C	1.295526	-0.646793	-2.005385
H	0.931455	-0.506440	-3.013864
C	1.861007	0.409509	-1.307188
H	1.948870	1.375204	-1.786616
C	2.317483	0.244617	-0.005387
C	2.227116	-1.022369	0.558674
F	2.664140	-1.193490	1.810363
C	1.699122	-2.102104	-0.114991
H	1.637509	-3.074977	0.354799
H	3.779061	1.097105	1.190766

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	1.079870
C2	C9	1.385876
C2	C3	1.391428
C3	C5	1.386584
C3	C4	1.498188
C4	F13	1.339210
C4	F11	1.342230
C4	F12	1.335465
C5	C6	1.388194
C5	H24	1.080739
C6	C7	1.382475
C6	H14	1.081291
C7	H8	1.082469
C7	C9	1.389367
C9	O10	1.369387
O10	C18	1.353322
H15	C16	1.082211
C16	C17	1.387675
C16	C22	1.384732
C17	C25	1.492214
C17	C18	1.395319
C18	N19	1.311608
N19	C20	1.329469
C20	H21	1.082945
C20	C22	1.382249
C22	H23	1.080088
C25	N27	1.348803
C25	O26	1.223382
N27	H39	1.013448
N27	C34	1.403951
F28	C29	1.338517
C29	C37	1.380917
C29	C30	1.380363
C30	C32	1.386731
C30	H31	1.081331
C32	H33	1.081729
C32	C34	1.389333
C34	C35	1.389815
C35	C37	1.377835
C35	F36	1.336786
C37	H38	1.082119

Solvation input


CPCM Dielectric	-0.03760562Eh
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	-1490.01189686	Eh
Nuclear Repulsion	2801.88609968	Eh
Electronic Energy	-4291.89799654	Eh
One Electron Energy	-7617.84663592	Eh
Two Electron Energy	3325.94863938	Eh
Potential Energy	-2974.45971920	Eh
Kinetic Energy	1484.44782234	Eh
Virial Ratio	2.00374825
Dispersion correction	-0.026003343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.30753	-6.85640	0.45112
y	15.41845	-15.48153	-0.06308
z	5.65957	-6.54415	-0.88458
μ [Debye]			2.52901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.01189686	Eh
Final Single Point Energy	-1490.0379002
CPCM Dielectric	-0.03760562	Eh
Nuclear Repulsion	2801.88609968	Eh
Dispersion correction	-0.026003343	Eh

Report data

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