diflufenican_CONF7_gas

Title:	diflufenican_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358191
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_CONF7_gas
H	-1.768390	-0.860931	-1.433724
C	-2.393670	-0.577933	-0.597949
C	-3.597481	-1.218636	-0.342698
C	-4.090327	-2.328059	-1.225102
C	-4.378935	-0.831773	0.738788
C	-3.947072	0.187990	1.569998
C	-2.742258	0.828038	1.331754
H	-2.399916	1.619913	1.984230
C	-1.980291	0.436012	0.246798
O	-0.738786	0.992712	0.025048
F	-5.179325	-1.961875	-1.910126
F	-4.431684	-3.401255	-0.502924
F	-3.175797	-2.720234	-2.114667
H	-4.552736	0.485508	2.414973
H	1.667334	4.580416	-1.181871
C	0.700639	4.115068	-1.048158
C	0.656645	2.810255	-0.571159
C	-0.630107	2.266419	-0.423996
N	-1.738019	2.904457	-0.699332
C	-1.663780	4.147805	-1.151355
H	-2.608557	4.632691	-1.366750
C	-0.463307	4.802959	-1.345431
H	-0.437119	5.817003	-1.716843
H	-5.319214	-1.325642	0.944035
C	1.985751	2.163372	-0.295079
O	3.004206	2.795199	-0.486586
N	1.966508	0.885037	0.157956
F	6.064063	-2.656319	1.190547
C	5.092834	-1.771728	0.949688
C	5.415438	-0.491578	0.555980
H	6.451030	-0.200162	0.449220
C	4.406035	0.422977	0.291931
H	4.667414	1.419755	-0.018797
C	3.064452	0.064442	0.419619
C	2.796280	-1.240148	0.835171
F	1.511609	-1.605651	0.975226
C	3.777270	-2.167363	1.100863
H	3.518114	-3.169603	1.413505
H	1.060426	0.460085	0.283227

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	1.081473
C2	C3	1.387377
C2	C9	1.382955
C3	C5	1.389225
C3	C4	1.500784
C4	F13	1.334726
C4	F11	1.337634
C4	F12	1.337840
C5	C6	1.384678
C5	H24	1.081738
C6	C7	1.384918
C6	H14	1.081355
C7	H8	1.081660
C7	C9	1.382537
C9	O10	1.378558
O10	C18	1.354910
H15	C16	1.081169
C16	C22	1.384318
C16	C17	1.389964
C17	C25	1.503729
C17	C18	1.404687
C18	N19	1.307812
N19	C20	1.325047
C20	C22	1.381314
C20	H21	1.083565
C22	H23	1.080240
C25	O26	1.213726
C25	N27	1.356374
N27	H39	1.008594
N27	C34	1.395466
F28	C29	1.335590
C29	C37	1.382060
C29	C30	1.377630
C30	C32	1.387453
C30	H31	1.081097
C32	H33	1.076307
C32	C34	1.394524
C34	C35	1.395190
C35	C37	1.375740
C35	F36	1.342977
C37	H38	1.081384

Total SCF energy

	Value	Units
Total Energy	-1490.00929758	Eh
Nuclear Repulsion	2523.26633707	Eh
Electronic Energy	-4013.27563465	Eh
One Electron Energy	-7060.33331471	Eh
Two Electron Energy	3047.05768006	Eh
Potential Energy	-2974.48952537	Eh
Kinetic Energy	1484.48022779	Eh
Virial Ratio	2.00372458
Dispersion correction	-0.017524379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.63493	-6.41257	-0.77764
y	23.67361	-22.54051	1.13310
z	4.50225	-4.02405	0.47820
μ [Debye]			3.69856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.00929758	Eh
Final Single Point Energy	-1490.02682196
Nuclear Repulsion	2523.26633707	Eh
Dispersion correction	-0.017524379	Eh

Report data

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