flufenacet_CONF29_gas

Title:	flufenacet_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367690
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF29_gas
S	2.185227	2.511003	1.063214
F	-1.960338	-5.567942	1.450710
F	5.096243	2.430553	0.185023
F	4.844033	1.010201	-1.421631
F	4.083634	3.018878	-1.613527
O	-0.079726	1.392125	1.791119
O	-1.780251	1.794282	-0.213050
N	-2.494783	-0.357827	-0.269182
N	1.163268	0.364263	0.126934
N	2.320614	0.528600	-0.532528
C	-3.302414	-0.187729	-1.495521
C	-2.335730	-1.687565	0.204995
C	-2.441828	0.115222	-2.715812
C	-4.439963	0.808686	-1.313368
C	-1.803572	0.682316	0.260718
C	-1.087728	0.414473	1.589585
C	-3.350974	-2.288956	0.939083
C	-1.191386	-2.415310	-0.106706
C	-3.233420	-3.603644	1.361651
C	-1.056803	-3.726128	0.320682
C	-2.084090	-4.302394	1.044120
C	0.949750	1.307725	0.985461
C	2.963010	1.576532	-0.167653
C	4.263685	2.002549	-0.769109
H	-3.755844	-1.168877	-1.650535
H	-1.649146	-0.624851	-2.830716
H	-3.057867	0.080001	-3.615159
H	-1.986659	1.100668	-2.654760
H	-4.080381	1.828869	-1.206205
H	-5.043494	0.560168	-0.439489
H	-5.093998	0.771342	-2.185322
H	-1.795948	0.553421	2.407923
H	-0.665125	-0.585958	1.669538
H	-4.240886	-1.722323	1.182158
H	-0.392232	-1.939075	-0.660475
H	-4.019667	-4.078277	1.932788
H	-0.166764	-4.295962	0.090965

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C22	1.726362
S1	C23	1.730091
F2	C21	1.335006
F3	C24	1.336678
F4	C24	1.321871
F5	C24	1.333561
O6	C22	1.309973
O6	C16	1.418622
O7	C15	1.208912
N8	C11	1.478211
N8	C12	1.420685
N8	C15	1.356637
N9	N10	1.342143
N9	C22	1.293360
N10	C23	1.282173
C11	C14	1.523168
C11	C13	1.523646
C11	H25	1.091916
C12	C17	1.389704
C12	C18	1.391508
C13	H28	1.087203
C13	H27	1.090674
C13	H26	1.090530
C14	H29	1.086994
C14	H30	1.090722
C14	H31	1.090624
C15	C16	1.532991
C16	H32	1.091127
C16	H33	1.088966
C17	C19	1.385925
C17	H34	1.082636
C18	H35	1.082639
C18	C20	1.385286
C19	C21	1.382041
C19	H36	1.081507
C20	H37	1.081504
C20	C21	1.382304
C23	C24	1.494990

Total SCF energy

	Value	Units
Total Energy	-1653.72785254	Eh
Nuclear Repulsion	2290.82197206	Eh
Electronic Energy	-3944.54982460	Eh
One Electron Energy	-6827.74273812	Eh
Two Electron Energy	2883.19291352	Eh
Potential Energy	-3302.15832235	Eh
Kinetic Energy	1648.43046981	Eh
Virial Ratio	2.00321359
Dispersion correction	-0.018840733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.66925	44.32032	-1.34892
y	-10.02794	9.44010	-0.58785
z	-6.57823	7.31100	0.73277
μ [Debye]			4.17823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.72785254	Eh
Final Single Point Energy	-1653.74669327
Nuclear Repulsion	2290.82197206	Eh
Dispersion correction	-0.018840733	Eh

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