diflufenican_CONF3_gas

Title:	diflufenican_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358194
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_CONF3_gas
H	-1.436824	-1.123339	-0.847591
C	-2.199149	-0.680310	-0.220619
C	-3.353610	-1.376159	0.107103
C	-3.528273	-2.793062	-0.353576
C	-4.318970	-0.788009	0.911937
C	-4.110497	0.492180	1.398640
C	-2.956286	1.194373	1.094780
H	-2.806254	2.186310	1.493175
C	-2.010091	0.598611	0.274887
O	-0.796325	1.170321	-0.015169
F	-3.085209	-3.658053	0.566673
F	-2.856017	-3.045905	-1.479467
F	-4.812505	-3.084340	-0.578481
H	-4.856949	0.952596	2.031153
H	1.804731	4.757347	-0.646495
C	0.815395	4.320995	-0.644776
C	0.685075	2.973787	-0.332575
C	-0.628815	2.476291	-0.325189
N	-1.687939	3.189703	-0.607898
C	-1.532208	4.469355	-0.916957
H	-2.438304	5.016042	-1.149930
C	-0.297412	5.088078	-0.945497
H	-0.206710	6.135415	-1.194116
H	-5.227219	-1.315887	1.166603
C	1.959714	2.234546	-0.033985
O	2.975178	2.859120	0.189663
N	1.897508	0.880572	-0.078286
F	5.758373	-2.993911	0.593690
C	4.847106	-2.031109	0.431229
C	5.172921	-0.722645	0.716464
H	6.164343	-0.473881	1.068300
C	4.222500	0.275276	0.553879
H	4.484273	1.295241	0.778718
C	2.939150	-0.028729	0.103483
C	2.667416	-1.367348	-0.177676
F	1.438426	-1.682705	-0.621239
C	3.588482	-2.376720	-0.022437
H	3.328342	-3.400980	-0.251578
H	0.993957	0.475081	-0.260722

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	1.081900
C2	C3	1.387223
C2	C9	1.384524
C3	C5	1.387659
C3	C4	1.500115
C4	F12	1.335473
C4	F13	1.335918
C4	F11	1.338422
C5	C6	1.385361
C5	H24	1.080938
C6	C7	1.384778
C6	H14	1.081317
C7	H8	1.079429
C7	C9	1.386522
C9	O10	1.372666
O10	C18	1.352675
H15	C16	1.081292
C16	C22	1.384626
C16	C17	1.389036
C17	C25	1.503442
C17	C18	1.404943
C18	N19	1.307909
N19	C20	1.325624
C20	C22	1.381432
C20	H21	1.083583
C22	H23	1.080256
C25	O26	1.212963
C25	N27	1.356126
N27	H39	1.007030
N27	C34	1.394592
F28	C29	1.335586
C29	C30	1.378257
C29	C37	1.381808
C30	C32	1.387653
C30	H31	1.081013
C32	H33	1.076757
C32	C34	1.393651
C34	C35	1.394557
C35	F36	1.344104
C35	C37	1.375243
C37	H38	1.081336

Total SCF energy

	Value	Units
Total Energy	-1490.00771895	Eh
Nuclear Repulsion	2539.83496180	Eh
Electronic Energy	-4029.84268075	Eh
One Electron Energy	-7093.36321896	Eh
Two Electron Energy	3063.52053821	Eh
Potential Energy	-2974.49173944	Eh
Kinetic Energy	1484.48402049	Eh
Virial Ratio	2.00372096
Dispersion correction	-0.017776919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23761	-4.01376	-0.77615
y	27.01974	-25.61238	1.40736
z	3.66202	-3.48531	0.17670
μ [Debye]			4.10979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.00771895	Eh
Final Single Point Energy	-1490.02549587
Nuclear Repulsion	2539.8349618	Eh
Dispersion correction	-0.017776919	Eh

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