diflufenican_CONF4_gas

Title:	diflufenican_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358193
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_CONF4_gas
H	-3.218681	0.671167	-0.454622
C	-2.847831	-0.294023	-0.154628
C	-3.720313	-1.354249	0.074616
C	-5.190711	-1.082922	-0.044868
C	-3.256668	-2.602656	0.450540
C	-1.890721	-2.793780	0.600288
C	-1.009156	-1.753196	0.390314
H	0.053699	-1.908746	0.512677
C	-1.488185	-0.500999	0.015543
O	-0.493743	0.425537	-0.183642
F	-5.482978	-0.389208	-1.150115
F	-5.628898	-0.359441	0.991759
F	-5.911488	-2.206233	-0.075770
H	-1.509551	-3.763475	0.889546
H	1.377316	4.479928	0.009365
C	0.485197	3.879099	-0.098855
C	0.610749	2.496534	-0.067941
C	-0.589200	1.770234	-0.195045
N	-1.763761	2.331083	-0.331717
C	-1.853290	3.653563	-0.360297
H	-2.851201	4.059436	-0.475744
C	-0.753275	4.478512	-0.254137
H	-0.858439	5.553002	-0.285285
H	-3.936963	-3.423424	0.625356
C	2.007141	1.977989	0.143624
O	2.868788	2.738303	0.532113
N	2.233586	0.672851	-0.151159
F	6.815006	-2.384800	0.128639
C	5.721731	-1.620119	0.077778
C	5.789320	-0.296936	0.457108
H	6.724686	0.123292	0.799471
C	4.653464	0.497627	0.395458
H	4.717295	1.530709	0.690728
C	3.437428	-0.024689	-0.044626
C	3.428326	-1.369685	-0.411538
F	2.267144	-1.898577	-0.837130
C	4.537652	-2.180830	-0.361071
H	4.476863	-3.218522	-0.659325
H	1.442780	0.138167	-0.471071

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	1.076623
C2	C3	1.392069
C2	C9	1.385797
C3	C4	1.499988
C3	C5	1.383765
C4	F11	1.337247
C4	F13	1.335029
C4	F12	1.337919
C5	C6	1.387359
C5	H24	1.080288
C6	C7	1.379877
C6	H14	1.081327
C7	C9	1.392092
C7	H8	1.081124
C9	O10	1.373702
O10	C18	1.348129
H15	C16	1.081010
C16	C17	1.388598
C16	C22	1.384638
C17	C25	1.504513
C17	C18	1.408384
C18	N19	1.308749
N19	C20	1.325815
C20	H21	1.083461
C20	C22	1.379074
C22	H23	1.080073
C25	O26	1.213028
C25	N27	1.357041
N27	H39	1.006779
N27	C34	1.395402
F28	C29	1.335131
C29	C30	1.378141
C29	C37	1.381676
C30	H31	1.081071
C30	C32	1.387552
C32	H33	1.076344
C32	C34	1.394716
C34	C35	1.394174
C35	F36	1.345065
C35	C37	1.375175
C37	H38	1.081414

Total SCF energy

	Value	Units
Total Energy	-1490.00489848	Eh
Nuclear Repulsion	2521.53421266	Eh
Electronic Energy	-4011.53911114	Eh
One Electron Energy	-7056.64720089	Eh
Two Electron Energy	3045.10808975	Eh
Potential Energy	-2974.48991974	Eh
Kinetic Energy	1484.48502127	Eh
Virial Ratio	2.00371838
Dispersion correction	-0.018015185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.45824	-13.28751	0.17073
y	10.83567	-10.65793	0.17774
z	2.13722	-2.22825	-0.09103
μ [Debye]			0.66781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.00489848	Eh
Final Single Point Energy	-1490.02291366
Nuclear Repulsion	2521.53421266	Eh
Dispersion correction	-0.018015185	Eh

Report data

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