saflufenacil_CONF145_octanol

Title:	saflufenacil_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362512
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_CONF145_octanol
Cl	-3.168311	3.321292	1.291219
S	-4.234317	-1.080246	-1.589224
F	1.813142	3.113934	1.531296
F	6.836232	-0.003793	0.214190
F	6.111942	-1.982576	0.598837
F	6.109292	-1.232763	-1.406950
O	-3.685096	-1.702636	-2.776125
O	-5.328082	-0.142836	-1.704965
O	-3.855490	0.436435	0.927617
O	2.357130	2.025768	-1.339614
O	1.664623	-0.774691	2.145545
N	-4.608996	-2.202962	-0.501852
N	-2.880227	-0.243129	-0.993015
N	2.028183	0.646859	0.417230
N	4.089904	0.696149	-0.712659
C	-3.680812	-3.335013	-0.305662
C	-4.349653	-4.637928	-0.713882
C	-3.149600	-3.373936	1.118344
C	-5.716496	-2.034792	0.427233
C	0.757444	1.245997	0.615385
C	-1.652065	1.201195	0.490944
C	-2.903459	0.451220	0.181876
C	-0.414782	0.603724	0.270914
C	2.801492	1.176622	-0.602769
C	4.510794	-0.342868	0.079671
C	2.413785	-0.374301	1.281571
C	0.684303	2.503591	1.187757
C	3.739871	-0.882960	1.035603
C	-1.686224	2.478619	1.053476
C	-0.519133	3.140307	1.396342
C	4.906510	1.311663	-1.763599
C	5.905967	-0.895257	-0.133503
H	-2.828718	-3.177445	-0.968013
H	-4.706010	-4.589343	-1.743050
H	-3.634910	-5.458726	-0.645239
H	-5.193550	-4.885297	-0.068279
H	-2.389282	-4.151428	1.197420
H	-3.928429	-3.605262	1.846012
H	-2.684857	-2.428039	1.399626
H	-6.269821	-2.970956	0.486682
H	-6.405878	-1.275208	0.074476
H	-5.380135	-1.759420	1.425072
H	-2.128830	-0.104750	-1.660934
H	-0.357504	-0.386967	-0.162813
H	4.078497	-1.696282	1.657394
H	-0.540754	4.134654	1.822031
H	4.807159	0.773247	-2.704018
H	5.947723	1.363005	-1.470392
H	4.573053	2.332334	-1.910245

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	1.721395
S2	O7	1.448360
S2	O8	1.445149
S2	N13	1.699938
S2	N12	1.607250
F3	C27	1.328463
F4	C32	1.334538
F5	C32	1.327031
F6	C32	1.333011
O9	C22	1.209426
O10	C24	1.208903
O11	C26	1.211613
N12	C19	1.455347
N12	C16	1.477009
N13	H43	1.014821
N13	C22	1.364928
N14	C26	1.392315
N14	C24	1.385299
N14	C20	1.418806
N15	C24	1.379469
N15	C31	1.466348
N15	C25	1.372768
C16	H33	1.090688
C16	C17	1.520388
C16	C18	1.520360
C17	H36	1.090943
C17	H34	1.090201
C17	H35	1.090541
C18	H39	1.090792
C18	H37	1.090335
C18	H38	1.090682
C19	H41	1.084736
C19	H42	1.088417
C19	H40	1.089085
C20	C27	1.383655
C20	C23	1.380322
C21	C23	1.391493
C21	C29	1.396217
C21	C22	1.491299
C23	H44	1.082991
C25	C32	1.515614
C25	C28	1.341577
C26	C28	1.441436
C27	C30	1.377379
C28	H45	1.078325
C29	C30	1.384734
C30	H46	1.081852
C31	H47	1.088187
C31	H48	1.082927
C31	H49	1.083729

Solvation input


CPCM Dielectric	-0.05314733Eh
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	-2511.23198833	Eh
Nuclear Repulsion	3860.47079245	Eh
Electronic Energy	-6371.70278079	Eh
One Electron Energy	-11134.99799501	Eh
Two Electron Energy	4763.29521423	Eh
Potential Energy	-5014.55157599	Eh
Kinetic Energy	2503.31958766	Eh
Virial Ratio	2.00316076
Dispersion correction	-0.028852980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.03762	43.39261	3.35499
y	-30.80254	29.51051	-1.29203
z	-4.15390	4.31005	0.15615
μ [Debye]			9.14683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23198833	Eh
Final Single Point Energy	-2511.26084132
CPCM Dielectric	-0.05314733	Eh
Nuclear Repulsion	3860.47079245	Eh
Dispersion correction	-0.028852980	Eh

Report data

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