flufenacet_CONF44_gas

Title:	flufenacet_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367686
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_CONF44_gas
S	2.358654	2.188938	1.196132
F	-2.626237	-5.745784	1.036436
F	5.335339	1.762313	-0.200213
F	4.398359	1.717665	-2.140988
F	4.207958	3.460057	-0.876510
O	0.223007	0.832932	1.921688
O	-1.530763	1.664934	0.128714
N	-2.476389	-0.372958	-0.186552
N	1.297713	0.218792	-0.037243
N	2.361864	0.572150	-0.773725
C	-3.331490	0.049958	-1.314561
C	-2.493390	-1.751980	0.151488
C	-2.514210	0.464153	-2.532173
C	-4.357538	1.098843	-0.905599
C	-1.634662	0.497251	0.424268
C	-0.816088	-0.071353	1.590346
C	-3.450072	-2.243714	1.031086
C	-1.581116	-2.628841	-0.427355
C	-3.501447	-3.595138	1.335500
C	-1.618956	-3.980896	-0.129107
C	-2.583098	-4.443560	0.747495
C	1.161383	0.958944	1.013715
C	3.011509	1.560534	-0.277532
C	4.251495	2.124623	-0.891831
H	-3.881685	-0.854145	-1.582665
H	-1.966190	1.386969	-2.358425
H	-1.800675	-0.312357	-2.809004
H	-3.179408	0.618691	-3.382554
H	-5.047920	1.271267	-1.732127
H	-3.892181	2.047983	-0.651747
H	-4.946283	0.761321	-0.051508
H	-1.440938	-0.140934	2.482063
H	-0.408449	-1.060777	1.382495
H	-4.162206	-1.562764	1.479482
H	-0.824696	-2.241497	-1.098289
H	-4.243104	-3.985454	2.019082
H	-0.909502	-4.668034	-0.569913

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	1.726157
S1	C23	1.729970
F2	C21	1.334592
F3	C24	1.335785
F4	C24	1.321960
F5	C24	1.336231
O6	C22	1.311809
O6	C16	1.416770
O7	C15	1.208979
N8	C15	1.356049
N8	C12	1.419951
N8	C11	1.477315
N9	N10	1.341523
N9	C22	1.292642
N10	C23	1.282634
C11	C14	1.523215
C11	C13	1.523838
C11	H25	1.091786
C12	C17	1.389509
C12	C18	1.391470
C13	H27	1.090291
C13	H26	1.087246
C13	H28	1.090650
C14	H30	1.087136
C14	H31	1.090877
C14	H29	1.090645
C15	C16	1.533986
C16	H33	1.090106
C16	H32	1.091072
C17	C19	1.386237
C17	H34	1.082537
C18	C20	1.385076
C18	H35	1.082755
C19	H36	1.081520
C19	C21	1.381642
C20	H37	1.081570
C20	C21	1.382772
C23	C24	1.494364

Total SCF energy

	Value	Units
Total Energy	-1653.72778253	Eh
Nuclear Repulsion	2282.08654652	Eh
Electronic Energy	-3935.81432905	Eh
One Electron Energy	-6810.32539917	Eh
Two Electron Energy	2874.51107012	Eh
Potential Energy	-3302.15337342	Eh
Kinetic Energy	1648.42559089	Eh
Virial Ratio	2.00321652
Dispersion correction	-0.018637965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.36310	43.88724	-1.47586
y	-9.00712	8.23255	-0.77457
z	-4.59147	5.31355	0.72208
μ [Debye]			4.61707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.72778253	Eh
Final Single Point Energy	-1653.74642049
Nuclear Repulsion	2282.08654652	Eh
Dispersion correction	-0.018637965	Eh

Report data

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