diflufenican_CONF8_gas

Title:	diflufenican_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358190
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_CONF8_gas
H	-0.974001	-1.107164	-0.191227
C	-1.970619	-0.691855	-0.140198
C	-3.079384	-1.518098	-0.119408
C	-2.914665	-3.009212	-0.097784
C	-4.357259	-0.974037	-0.060228
C	-4.498879	0.398937	-0.017209
C	-3.399405	1.247830	-0.026831
H	-3.536211	2.313623	0.013741
C	-2.130118	0.690562	-0.093057
O	-0.933181	1.364095	-0.094335
F	-3.032931	-3.487123	1.147051
F	-1.723836	-3.398654	-0.558161
F	-3.847387	-3.619422	-0.835492
H	-5.488363	0.832935	0.029094
H	1.895322	4.758648	-0.736402
C	0.879436	4.420502	-0.586539
C	0.652550	3.062077	-0.414819
C	-0.694115	2.680202	-0.251248
N	-1.690267	3.529119	-0.243705
C	-1.441644	4.823072	-0.396202
H	-2.305108	5.477340	-0.375252
C	-0.169516	5.325067	-0.571177
H	-0.001108	6.384853	-0.694297
H	-5.232485	-1.608590	-0.048748
C	1.875879	2.187596	-0.462478
O	2.901807	2.625704	-0.938791
N	1.767440	0.952103	0.087359
F	5.423275	-3.136970	0.645472
C	4.562741	-2.127125	0.496716
C	4.967948	-0.961197	-0.116666
H	5.982258	-0.860202	-0.476796
C	4.069827	0.085213	-0.271078
H	4.394450	0.992036	-0.751951
C	2.757697	-0.025857	0.187844
C	2.405637	-1.226654	0.803434
F	1.146662	-1.358816	1.257962
C	3.273050	-2.280226	0.967843
H	2.948388	-3.191797	1.450307
H	0.864254	0.696653	0.450814

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	1.080895
C2	C3	1.382921
C2	C9	1.392386
C3	C5	1.390133
C3	C4	1.500340
C4	F11	1.338656
C4	F12	1.334798
C4	F13	1.336615
C5	C6	1.380929
C5	H24	1.081115
C6	C7	1.389084
C6	H14	1.081470
C7	C9	1.387812
C7	H8	1.075303
C9	O10	1.373429
O10	C18	1.346815
H15	C16	1.081123
C16	C22	1.385198
C16	C17	1.387906
C17	C25	1.504501
C17	C18	1.409287
C18	N19	1.308830
N19	C20	1.326417
C20	C22	1.378740
C20	H21	1.083548
C22	H23	1.080123
C25	N27	1.356659
C25	O26	1.212988
N27	H39	1.006528
N27	C34	1.395390
F28	C29	1.335078
C29	C30	1.378339
C29	C37	1.381558
C30	C32	1.387602
C30	H31	1.081073
C32	H33	1.076544
C32	C34	1.394500
C34	C35	1.394565
C35	F36	1.345021
C35	C37	1.374573
C37	H38	1.081267

Total SCF energy

	Value	Units
Total Energy	-1490.00446791	Eh
Nuclear Repulsion	2559.56537172	Eh
Electronic Energy	-4049.56983963	Eh
One Electron Energy	-7132.80607279	Eh
Two Electron Energy	3083.23623316	Eh
Potential Energy	-2974.47552051	Eh
Kinetic Energy	1484.47105260	Eh
Virial Ratio	2.00372753
Dispersion correction	-0.018118611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52325	-1.35028	-0.82703
y	27.73622	-26.16140	1.57483
z	-2.76156	2.90988	0.14832
μ [Debye]			4.53698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.00446791	Eh
Final Single Point Energy	-1490.02258652
Nuclear Repulsion	2559.56537172	Eh
Dispersion correction	-0.018118611	Eh

Report data

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