saflufenacil_CONF163_water

Title:	saflufenacil_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467347
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_CONF163_water
Cl	-2.982099	-3.622289	-0.085687
S	-3.233614	0.622857	-0.485711
F	1.791170	-2.830061	-1.433258
F	5.510855	2.694934	0.950454
F	6.639601	0.977822	0.279908
F	5.815845	2.350081	-1.140446
O	-3.385645	-0.410701	-1.514134
O	-2.040852	1.466936	-0.618696
O	-2.861179	-1.536522	2.524217
O	2.599056	-1.459971	1.872996
O	1.462765	0.395281	-2.088980
N	-4.539279	1.632293	-0.653434
N	-3.404138	0.021263	0.999321
N	2.011057	-0.476070	-0.071476
N	3.989943	0.133134	1.035797
C	-4.491956	2.939441	0.033690
C	-5.157787	2.940398	1.404397
C	-5.089105	4.009020	-0.870208
C	-5.831939	0.962413	-0.642852
C	0.802664	-1.223422	-0.059064
C	-1.489759	-1.492499	0.629940
C	-2.661304	-0.992496	1.435984
C	-0.306336	-0.767997	0.627800
C	2.860073	-0.657744	1.003802
C	4.299815	0.937030	-0.033776
C	2.260828	0.330193	-1.174495
C	0.720225	-2.411635	-0.759905
C	3.506259	1.048947	-1.110563
C	-1.528876	-2.690951	-0.069712
C	-0.435832	-3.162042	-0.779620
C	4.849290	-0.032645	2.214031
C	5.581746	1.744143	0.016027
H	-3.440777	3.187597	0.171634
H	-4.970742	3.895153	1.897012
H	-6.239639	2.818203	1.335455
H	-4.762947	2.153533	2.044938
H	-4.566026	4.059382	-1.824961
H	-5.005153	4.985948	-0.392539
H	-6.148070	3.835525	-1.068912
H	-6.090071	0.524071	0.323735
H	-5.863152	0.181178	-1.397886
H	-6.602182	1.684854	-0.904151
H	-0.240426	0.162962	1.174866
H	3.755054	1.682442	-1.946953
H	-0.476608	-4.089406	-1.334756
H	5.605677	-0.795299	2.045124
H	4.234075	-0.331137	3.053710
H	5.317737	0.903267	2.490873

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	1.726124
S2	N12	1.658871
S2	O8	1.467254
S2	O7	1.465950
S2	N13	1.611308
F3	C27	1.332444
F4	C32	1.334984
F5	C32	1.332643
F6	C32	1.326421
O9	C22	1.232950
O10	C24	1.211279
O11	C26	1.215493
N12	C16	1.477503
N12	C19	1.455961
N13	C22	1.330483
N14	C20	1.420881
N14	C24	1.382048
N14	C26	1.388919
N15	C25	1.373410
N15	C24	1.379535
N15	C31	1.467718
C16	H33	1.088847
C16	C17	1.523867
C16	C18	1.522372
C17	H34	1.090510
C17	H35	1.090912
C17	H36	1.088737
C18	H38	1.090690
C18	H37	1.089817
C18	H39	1.091325
C19	H41	1.086912
C19	H40	1.092276
C19	H42	1.087875
C20	C23	1.381693
C20	C27	1.381964
C21	C29	1.388283
C21	C22	1.507391
C21	C23	1.387587
C23	H43	1.081809
C25	C32	1.515671
C25	C28	1.342284
C26	C28	1.439372
C27	C30	1.378393
C28	H44	1.078315
C29	C30	1.385872
C30	H45	1.081593
C31	H47	1.082889
C31	H46	1.087333
C31	H48	1.082597

Solvation input


CPCM Dielectric	-0.14885433Eh
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	-2510.76032863	Eh
Nuclear Repulsion	3912.21776812	Eh
Electronic Energy	-6422.97809675	Eh
One Electron Energy	-11271.65609771	Eh
Two Electron Energy	4848.67800096	Eh
Potential Energy	-5013.67743322	Eh
Kinetic Energy	2502.91710459	Eh
Virial Ratio	2.00313363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-47.78248	53.70860	5.92612
y	25.41859	-23.03283	2.38576
z	6.59709	-6.64149	-0.04441
μ [Debye]			16.23824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.76032863	Eh
Dispersion correction	-0.0293112	Eh
Final Single Point Energy	-2510.78963983	Eh
CPCM Dielectric	-0.14885433	Eh
Nuclear Repulsion	3912.21776812	Eh

Report data

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