saflufenacil_CONF33_gas

Title:	saflufenacil_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467317
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_CONF33_gas
Cl	-2.721397	-3.626386	-1.579588
S	-3.753212	0.907982	1.659976
F	2.165174	-2.733928	-1.914279
F	6.733283	0.957471	0.114668
F	5.742220	2.822895	-0.259910
F	5.764797	2.018580	1.724314
O	-3.131295	2.051826	2.311150
O	-4.607448	0.048391	2.466469
O	-3.847319	-1.315663	-0.323518
O	2.660016	-1.914540	1.202915
O	1.625540	1.036470	-2.086500
N	-4.753191	1.559487	0.475522
N	-2.538750	0.124764	0.938775
N	2.113279	-0.430998	-0.416659
N	4.100040	-0.194039	0.838915
C	-4.141940	2.471167	-0.479547
C	-4.818684	3.838562	-0.417649
C	-4.123888	1.924327	-1.905756
C	-5.994210	0.917794	0.119216
C	0.923618	-1.170751	-0.679996
C	-1.479675	-1.446802	-0.450800
C	-2.784294	-0.868965	0.088047
C	-0.296816	-0.753060	-0.198444
C	2.931429	-0.920500	0.584061
C	4.380820	0.948627	0.130080
C	2.363782	0.696972	-1.199152
C	0.983426	-2.324801	-1.437566
C	3.581180	1.404183	-0.842153
C	-1.374970	-2.613179	-1.206960
C	-0.148753	-3.056523	-1.697597
C	4.929488	-0.687070	1.934043
C	5.660945	1.692690	0.434000
H	-3.104229	2.610236	-0.172284
H	-4.757750	4.238465	0.593562
H	-4.339578	4.544258	-1.100176
H	-5.872553	3.777253	-0.699310
H	-5.126463	1.878439	-2.336643
H	-3.699074	0.922736	-1.941481
H	-3.523371	2.571803	-2.547367
H	-6.737533	1.680176	-0.135168
H	-6.370201	0.365359	0.974446
H	-5.905425	0.219540	-0.715178
H	-0.377329	0.141603	0.405321
H	3.806322	2.295693	-1.403422
H	-0.084365	-3.965628	-2.278675
H	4.806677	-0.081544	2.830064
H	5.977270	-0.719180	1.652595
H	4.610540	-1.696450	2.162201

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	1.725777
S2	N12	1.681472
S2	O8	1.455695
S2	N13	1.615079
S2	O7	1.455743
F3	C27	1.338345
F4	C32	1.338816
F5	C32	1.328714
F6	C32	1.334878
O9	C22	1.224315
O10	C24	1.201982
O11	C26	1.203182
N12	C16	1.454973
N12	C19	1.441822
N13	C22	1.330987
N14	C26	1.395480
N14	C20	1.425438
N14	C24	1.382180
N15	C25	1.373670
N15	C24	1.399410
N15	C31	1.459578
C16	H33	1.091144
C16	C17	1.526952
C16	C18	1.527558
C17	H34	1.089120
C17	H35	1.092425
C17	H36	1.092580
C18	H39	1.091563
C18	H37	1.092211
C18	H38	1.088544
C19	H41	1.085344
C19	H42	1.091629
C19	H40	1.094745
C20	C23	1.376887
C20	C27	1.381782
C21	C22	1.525216
C21	C29	1.393979
C21	C23	1.394316
C23	H43	1.082329
C25	C32	1.511528
C25	C28	1.338728
C26	C28	1.452465
C27	C30	1.372903
C28	H44	1.077266
C29	C30	1.393157
C30	H45	1.080865
C31	H48	1.082881
C31	H47	1.085399
C31	H46	1.088392

Total SCF energy

	Value	Units
Total Energy	-2510.66350678	Eh
Nuclear Repulsion	3845.42232306	Eh
Electronic Energy	-6356.08582985	Eh
One Electron Energy	-11135.03350904	Eh
Two Electron Energy	4778.94767919	Eh
Potential Energy	-5013.61238130	Eh
Kinetic Energy	2502.94887451	Eh
Virial Ratio	2.00308222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-44.36130	50.48392	6.12262
y	19.79419	-19.52639	0.26780
z	-1.61661	0.06521	-1.55140
μ [Debye]			16.06871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.66350678	Eh
Dispersion correction	-0.02819844	Eh
Final Single Point Energy	-2510.69170522	Eh
Nuclear Repulsion	3845.42232306	Eh

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