saflufenacil_CONF68_octanol

Title:	saflufenacil_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362497
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_octanol
Cl	-3.136973	2.866076	0.973920
S	-5.082324	-0.768870	-0.052189
F	1.842904	2.950969	1.442178
F	6.558490	-1.623349	0.660593
F	6.714323	-0.808206	-1.311442
F	7.049535	0.448024	0.411170
O	-5.599230	0.116410	-1.069484
O	-5.738668	-0.867165	1.234179
O	-2.645065	-0.098055	-1.678635
O	2.613346	2.127493	-1.454684
O	1.869807	-0.967639	1.757204
N	-4.906899	-2.246383	-0.677054
N	-3.544882	-0.193236	0.394658
N	2.260296	0.598278	0.163817
N	4.385443	0.851340	-0.810353
C	-4.441838	-3.330547	0.214880
C	-3.044047	-3.803231	-0.153138
C	-5.451726	-4.466882	0.219346
C	-4.791343	-2.444890	-2.115491
C	0.946172	1.109899	0.324857
C	-1.442103	0.941846	0.072584
C	-2.593696	0.183788	-0.502866
C	-0.163589	0.442273	-0.150719
C	3.065174	1.250656	-0.755850
C	4.831607	-0.179372	-0.019075
C	2.651069	-0.456225	0.985041
C	0.768632	2.305052	1.001935
C	4.032488	-0.839309	0.832374
C	-1.582340	2.151731	0.747182
C	-0.479031	2.847397	1.212626
C	5.231906	1.540056	-1.790375
C	6.301902	-0.546647	-0.072211
H	-4.399420	-2.927115	1.227183
H	-3.022693	-4.325815	-1.110255
H	-2.334750	-2.975621	-0.196451
H	-2.689300	-4.500590	0.606230
H	-5.144703	-5.230231	0.935138
H	-5.531947	-4.948308	-0.756515
H	-6.440567	-4.112040	0.510274
H	-5.259035	-3.395220	-2.367350
H	-3.757987	-2.460835	-2.457583
H	-5.326681	-1.671261	-2.656322
H	-3.420600	-0.010431	1.384413
H	-0.035289	-0.485112	-0.694548
H	4.390708	-1.644258	1.454264
H	-0.582678	3.794771	1.724471
H	6.186838	1.816711	-1.356944
H	4.740344	2.458151	-2.086095
H	5.380163	0.929134	-2.677661

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	1.725857
S2	N13	1.701398
S2	O8	1.447478
S2	N12	1.613777
S2	O7	1.444230
F3	C27	1.328564
F4	C32	1.327451
F5	C32	1.331990
F6	C32	1.334909
O9	C22	1.210168
O10	C24	1.208867
O11	C26	1.211673
N12	C19	1.456660
N12	C16	1.478932
N13	H43	1.014139
N13	C22	1.361048
N14	C26	1.392512
N14	C24	1.385357
N14	C20	1.419370
N15	C24	1.380411
N15	C31	1.466722
N15	C25	1.373882
C16	H33	1.090557
C16	C18	1.520247
C16	C17	1.520752
C17	H35	1.090833
C17	H34	1.090698
C17	H36	1.090319
C18	H37	1.090561
C18	H39	1.090119
C18	H38	1.091105
C19	H42	1.085167
C19	H40	1.088713
C19	H41	1.088626
C20	C27	1.385044
C20	C23	1.379662
C21	C23	1.390696
C21	C29	1.392326
C21	C22	1.493975
C23	H44	1.082707
C25	C32	1.516404
C25	C28	1.341295
C26	C28	1.441658
C27	C30	1.376660
C28	H45	1.078430
C29	C30	1.384875
C30	H46	1.081779
C31	H47	1.084572
C31	H49	1.087420
C31	H48	1.082581

Solvation input


CPCM Dielectric	-0.05115507Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.23136042	Eh
Nuclear Repulsion	3836.91128609	Eh
Electronic Energy	-6348.14264652	Eh
One Electron Energy	-11088.19440062	Eh
Two Electron Energy	4740.05175410	Eh
Potential Energy	-5014.54533428	Eh
Kinetic Energy	2503.31397385	Eh
Virial Ratio	2.00316276
Dispersion correction	-0.029117202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.63663	44.91154	3.27491
y	-32.94576	31.33472	-1.61104
z	-10.76984	10.96736	0.19751
μ [Debye]			9.29043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23136042	Eh
Final Single Point Energy	-2511.26047763
CPCM Dielectric	-0.05115507	Eh
Nuclear Repulsion	3836.91128609	Eh
Dispersion correction	-0.029117202	Eh

Report data

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