saflufenacil_CONF93_gas

Title:	saflufenacil_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467324
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H16ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
saflufenacil_CONF93_gas
Cl	-2.788238	-3.652735	-1.248955
S	-3.592199	1.920030	-0.376939
F	2.165305	-3.315976	-0.841986
F	6.587308	0.863010	1.108787
F	6.364575	1.905967	-0.752262
F	5.466753	2.705475	1.021945
O	-4.165510	2.134219	-1.697440
O	-3.002847	3.060891	0.309453
O	-3.783199	-0.976502	-1.070605
O	2.043719	-1.033012	1.829759
O	2.503582	-0.356082	-2.630514
N	-4.872407	1.439597	0.597361
N	-2.449517	0.781004	-0.356596
N	2.199888	-0.605977	-0.389393
N	3.761735	0.281223	1.140129
C	-4.585514	1.216052	2.004984
C	-4.773452	-0.239040	2.427724
C	-5.411537	2.164851	2.869891
C	-6.058294	0.849494	0.029453
C	0.979316	-1.308333	-0.603921
C	-1.443016	-1.297678	-0.789105
C	-2.717928	-0.459238	-0.761009
C	-0.226931	-0.646436	-0.588198
C	2.622547	-0.499147	0.921800
C	4.472275	0.786091	0.079008
C	2.889902	-0.144470	-1.510641
C	0.993341	-2.670739	-0.828781
C	4.094534	0.601943	-1.192384
C	-1.387883	-2.673425	-1.007719
C	-0.175943	-3.361984	-1.028918
C	4.167800	0.423515	2.534983
C	5.729841	1.570883	0.366353
H	-3.535331	1.465769	2.162732
H	-4.224674	-0.912130	1.770439
H	-4.409360	-0.383374	3.446693
H	-5.824016	-0.536750	2.412133
H	-6.482770	1.988949	2.747460
H	-5.200479	3.196331	2.591082
H	-5.177372	2.037195	3.929329
H	-6.938669	1.189676	0.584354
H	-6.044868	-0.241831	0.022431
H	-6.168010	1.184042	-0.997063
H	-0.271478	0.420006	-0.407999
H	4.654846	0.998332	-2.022686
H	-0.153009	-4.429289	-1.197742
H	4.514354	1.429921	2.741116
H	4.941054	-0.294727	2.803337
H	3.300945	0.235384	3.156850

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.725757
S2	O7	1.455433
S2	O8	1.456034
S2	N12	1.678990
S2	N13	1.613542
F3	C27	1.337911
F4	C32	1.336990
F5	C32	1.329085
F6	C32	1.336531
O9	C22	1.224016
O10	C24	1.201850
O11	C26	1.203386
N12	C16	1.453851
N12	C19	1.441204
N13	C22	1.331839
N14	C26	1.395100
N14	C20	1.424473
N14	C24	1.381767
N15	C31	1.459710
N15	C25	1.373221
N15	C24	1.397996
C16	H33	1.090930
C16	C18	1.526630
C16	C17	1.526867
C17	H35	1.091647
C17	H34	1.089142
C17	H36	1.092044
C18	H38	1.089142
C18	H37	1.092461
C18	H39	1.092492
C19	H42	1.085217
C19	H41	1.091430
C19	H40	1.094851
C20	C23	1.376004
C20	C27	1.380909
C21	C29	1.394099
C21	C22	1.526162
C21	C23	1.394038
C23	H43	1.082476
C25	C28	1.339043
C25	C32	1.509946
C26	C28	1.452432
C27	C30	1.372989
C28	H44	1.077254
C29	C30	1.394045
C30	H45	1.080818
C31	H46	1.084179
C31	H48	1.083305
C31	H47	1.088948

Total SCF energy

	Value	Units
Total Energy	-2510.66378461	Eh
Nuclear Repulsion	3836.55810047	Eh
Electronic Energy	-6347.22188507	Eh
One Electron Energy	-11117.30940538	Eh
Two Electron Energy	4770.08752031	Eh
Potential Energy	-5013.62876904	Eh
Kinetic Energy	2502.96498443	Eh
Virial Ratio	2.00307587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-50.22278	55.73730	5.51451
y	10.11426	-11.30255	-1.18829
z	23.93140	-21.77808	2.15332
μ [Debye]			15.34764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.66378461	Eh
Dispersion correction	-0.02797506	Eh
Final Single Point Energy	-2510.69175966	Eh
Nuclear Repulsion	3836.55810047	Eh

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