saflufenacil_CONF234_water

Title:	saflufenacil_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467352
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_CONF234_water
Cl	-3.021374	-1.840353	-1.693993
S	-4.309458	0.709715	1.796072
F	1.965972	-2.328319	-1.825796
F	7.133608	1.166352	-0.670790
F	6.694739	1.583933	1.382533
F	7.129489	-0.435452	0.749563
O	-4.079017	2.125116	2.094456
O	-4.577239	-0.146962	2.950842
O	-2.544326	1.769498	-0.384826
O	2.344199	-1.220704	1.591808
O	2.601640	0.891105	-2.397047
N	-5.694175	0.644167	0.872706
N	-3.077578	-0.005409	1.024897
N	2.460303	-0.102684	-0.366149
N	4.298390	-0.177101	1.092436
C	-5.923028	1.674704	-0.157990
C	-7.333084	2.229475	-0.013259
C	-5.679998	1.184749	-1.580584
C	-6.172286	-0.692797	0.556030
C	1.124561	-0.500072	-0.644446
C	-1.260391	-0.194601	-0.456471
C	-2.403717	0.632239	0.076456
C	0.038698	0.218982	-0.184817
C	2.998278	-0.548763	0.825143
C	5.046060	0.453637	0.130494
C	3.152711	0.577067	-1.360590
C	0.908342	-1.635554	-1.403721
C	4.532513	0.840349	-1.046806
C	-1.434950	-1.323897	-1.246426
C	-0.360538	-2.055192	-1.731834
C	4.814528	-0.611305	2.394496
C	6.515499	0.695673	0.403688
H	-5.228630	2.488998	0.038620
H	-8.089685	1.460043	-0.178845
H	-7.491064	2.655682	0.977216
H	-7.503229	3.018189	-0.747143
H	-4.708040	0.709222	-1.700577
H	-5.716669	2.033757	-2.263755
H	-6.443137	0.475518	-1.904472
H	-6.213552	-1.307394	1.451488
H	-5.565690	-1.209872	-0.190773
H	-7.189849	-0.620987	0.175549
H	0.207445	1.107698	0.410142
H	5.126240	1.334768	-1.798589
H	-0.503412	-2.931396	-2.349827
H	5.163318	-1.639482	2.354172
H	4.020267	-0.536408	3.127566
H	5.610689	0.034009	2.735946

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	1.727363
S2	O7	1.464751
S2	N12	1.665636
S2	N13	1.619766
S2	O8	1.462565
F3	C27	1.332911
F4	C32	1.325934
F5	C32	1.333893
F6	C32	1.332688
O9	C22	1.235277
O10	C24	1.211239
O11	C26	1.215131
N12	C19	1.454767
N12	C16	1.475369
N13	C22	1.326734
N14	C26	1.389389
N14	C24	1.381152
N14	C20	1.421117
N15	C24	1.378358
N15	C31	1.466387
N15	C25	1.371923
C16	H33	1.088080
C16	C17	1.522162
C16	C18	1.524104
C17	H35	1.089794
C17	H36	1.090690
C17	H34	1.091737
C18	H37	1.088681
C18	H38	1.090359
C18	H39	1.091006
C19	H42	1.088741
C19	H40	1.086866
C19	H41	1.092264
C20	C27	1.382956
C20	C23	1.381085
C21	C22	1.508267
C21	C29	1.389176
C21	C23	1.390136
C23	H43	1.082713
C25	C32	1.514090
C25	C28	1.341384
C26	C28	1.439316
C27	C30	1.376158
C28	H44	1.078026
C29	C30	1.387362
C30	H45	1.081694
C31	H46	1.086475
C31	H47	1.083444
C31	H48	1.080227

Solvation input


CPCM Dielectric	-0.14681628Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2510.76256149	Eh
Nuclear Repulsion	3812.51149004	Eh
Electronic Energy	-6323.27405154	Eh
One Electron Energy	-11070.33018534	Eh
Two Electron Energy	4747.05613380	Eh
Potential Energy	-5013.69074764	Eh
Kinetic Energy	2502.92818615	Eh
Virial Ratio	2.00313008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-58.93196	65.90897	6.97701
y	8.43860	-10.32143	-1.88283
z	2.28112	-4.43953	-2.15841
μ [Debye]			19.17035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.76256149	Eh
Dispersion correction	-0.02910534	Eh
Final Single Point Energy	-2510.79166683	Eh
CPCM Dielectric	-0.14681628	Eh
Nuclear Repulsion	3812.51149004	Eh

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