saflufenacil_CONF68_water

Title:	saflufenacil_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362463
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF68_water
Cl	-3.166016	2.929937	0.960996
S	-5.112738	-0.770390	-0.063181
F	1.814192	2.946777	1.463305
F	6.407165	-1.805252	0.600982
F	6.500888	-0.999271	-1.378641
F	7.051815	0.216483	0.318755
O	-5.659430	0.089219	-1.089440
O	-5.766664	-0.874443	1.225304
O	-2.716394	0.020255	-1.702462
O	2.543642	1.999947	-1.520327
O	1.849675	-0.812286	1.953296
N	-4.899109	-2.246004	-0.680253
N	-3.596460	-0.139208	0.377879
N	2.204579	0.587440	0.207165
N	4.319674	0.776986	-0.798356
C	-4.307043	-3.283697	0.195467
C	-2.879233	-3.612866	-0.209264
C	-5.195072	-4.517004	0.214341
C	-4.805878	-2.439410	-2.123821
C	0.894488	1.114762	0.354379
C	-1.490752	0.987330	0.075638
C	-2.652286	0.257427	-0.515506
C	-0.220001	0.461502	-0.129782
C	3.000622	1.174598	-0.760522
C	4.760367	-0.236882	0.016696
C	2.614062	-0.386754	1.110842
C	0.730758	2.316555	1.022920
C	3.974753	-0.820973	0.934006
C	-1.618225	2.199149	0.748177
C	-0.509526	2.879040	1.224032
C	5.158775	1.457259	-1.791982
C	6.194597	-0.709160	-0.115917
H	-4.284096	-2.883423	1.209607
H	-2.830467	-4.078385	-1.193998
H	-2.240752	-2.729006	-0.213572
H	-2.458977	-4.318931	0.506862
H	-4.785293	-5.249638	0.909570
H	-5.255733	-4.993728	-0.764666
H	-6.204846	-4.273037	0.542547
H	-5.117112	-3.458076	-2.343296
H	-3.800682	-2.291190	-2.512380
H	-5.490458	-1.779022	-2.645053
H	-3.449173	-0.002248	1.372338
H	-0.102839	-0.473266	-0.662969
H	4.328537	-1.612983	1.574061
H	-0.603450	3.828266	1.733924
H	6.177030	1.555795	-1.439214
H	4.783079	2.462833	-1.935177
H	5.140277	0.935908	-2.745693

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.724819
S2	N13	1.700595
S2	O8	1.448668
S2	N12	1.613646
S2	O7	1.446032
F3	C27	1.328513
F4	C32	1.326856
F5	C32	1.331334
F6	C32	1.334383
O9	C22	1.212116
O10	C24	1.211336
O11	C26	1.214534
N12	C16	1.481295
N12	C19	1.459447
N13	H43	1.014594
N13	C22	1.359015
N14	C26	1.390454
N14	C24	1.383784
N14	C20	1.419887
N15	C24	1.378196
N15	C31	1.467704
N15	C25	1.373480
C16	H33	1.090516
C16	C18	1.519868
C16	C17	1.520132
C17	H35	1.090360
C17	H34	1.090315
C17	H36	1.089945
C18	H37	1.089961
C18	H39	1.089441
C18	H38	1.090596
C19	H41	1.087826
C19	H40	1.087528
C19	H42	1.084640
C20	C27	1.384941
C20	C23	1.379582
C21	C23	1.390504
C21	C29	1.391784
C21	C22	1.493777
C23	H44	1.082500
C25	C32	1.515800
C25	C28	1.341570
C26	C28	1.439200
C27	C30	1.376641
C28	H45	1.078014
C29	C30	1.384884
C30	H46	1.081592
C31	H49	1.087067
C31	H47	1.082127
C31	H48	1.082973

Solvation input


CPCM Dielectric	-0.06477143Eh
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	-2511.22633735	Eh
Nuclear Repulsion	3843.60140029	Eh
Electronic Energy	-6354.82773763	Eh
One Electron Energy	-11101.40590554	Eh
Two Electron Energy	4746.57816790	Eh
Potential Energy	-5014.53939034	Eh
Kinetic Energy	2503.31305299	Eh
Virial Ratio	2.00316112
Dispersion correction	-0.029332431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.88022	43.46763	3.58742
y	-32.02608	30.24488	-1.78119
z	-10.63932	10.90490	0.26558
μ [Debye]			10.20295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22633735	Eh
Final Single Point Energy	-2511.25566978
CPCM Dielectric	-0.06477143	Eh
Nuclear Repulsion	3843.60140029	Eh
Dispersion correction	-0.029332431	Eh

Report data

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