saflufenacil_CONF146_octanol

Title:	saflufenacil_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362511
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_CONF146_octanol
Cl	-3.187591	3.333918	1.266355
S	-4.174707	-1.127615	-1.568720
F	1.797846	3.182481	1.521503
F	6.841207	-0.059797	0.158201
F	6.065284	-2.012113	0.573907
F	6.032729	-1.271265	-1.435666
O	-3.630156	-1.685339	-2.789219
O	-5.331092	-0.263256	-1.622327
O	-3.826410	0.411072	0.944110
O	2.368705	2.057639	-1.335338
O	1.671683	-0.699296	2.183652
N	-4.435665	-2.299734	-0.496933
N	-2.858134	-0.218757	-0.998207
N	2.036151	0.698013	0.436048
N	4.089842	0.713857	-0.708103
C	-3.389519	-3.325508	-0.309488
C	-3.930913	-4.697768	-0.676583
C	-2.817149	-3.286187	1.098608
C	-5.524934	-2.226617	0.465823
C	0.762453	1.294675	0.622307
C	-1.645244	1.228725	0.488373
C	-2.885566	0.458684	0.185867
C	-0.402851	0.639714	0.278308
C	2.808508	1.211191	-0.592815
C	4.500805	-0.329910	0.083194
C	2.418815	-0.315629	1.310521
C	0.676301	2.557845	1.180014
C	3.733841	-0.847527	1.054459
C	-1.693635	2.510064	1.038836
C	-0.533916	3.186094	1.377708
C	4.908391	1.317844	-1.764106
C	5.874218	-0.922496	-0.158757
H	-2.578083	-3.095334	-1.001185
H	-4.725650	-5.019386	-0.002271
H	-4.320007	-4.705344	-1.694568
H	-3.133372	-5.438954	-0.616487
H	-1.984939	-3.986708	1.168842
H	-3.550841	-3.576132	1.851165
H	-2.435944	-2.296894	1.353264
H	-5.950890	-3.221722	0.581863
H	-6.316607	-1.578945	0.104337
H	-5.198939	-1.867398	1.440117
H	-2.115266	-0.057399	-1.670330
H	-0.336179	-0.354622	-0.145672
H	4.063402	-1.665987	1.674492
H	-0.566283	4.184568	1.792736
H	4.787407	0.789983	-2.706762
H	5.952547	1.342362	-1.482091
H	4.598260	2.346688	-1.899349

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	1.721164
S2	O7	1.448175
S2	O8	1.444720
S2	N13	1.698491
S2	N12	1.609562
F3	C27	1.328401
F4	C32	1.334084
F5	C32	1.326864
F6	C32	1.333140
O9	C22	1.209292
O10	C24	1.208818
O11	C26	1.211513
N12	C19	1.455593
N12	C16	1.477081
N13	H43	1.014711
N13	C22	1.364445
N14	C26	1.392338
N14	C24	1.385080
N14	C20	1.418804
N15	C24	1.379293
N15	C31	1.466276
N15	C25	1.372768
C16	H33	1.090804
C16	C17	1.520185
C16	C18	1.520489
C17	H34	1.090753
C17	H35	1.089837
C17	H36	1.090431
C18	H39	1.090352
C18	H37	1.090062
C18	H38	1.090282
C19	H41	1.084849
C19	H42	1.088375
C19	H40	1.088640
C20	C27	1.383495
C20	C23	1.380305
C21	C23	1.390900
C21	C29	1.395414
C21	C22	1.490930
C23	H44	1.083009
C25	C32	1.515243
C25	C28	1.341461
C26	C28	1.441449
C27	C30	1.377826
C28	H45	1.078391
C29	C30	1.384485
C30	H46	1.081779
C31	H47	1.087141
C31	H48	1.081848
C31	H49	1.083047

Solvation input


CPCM Dielectric	-0.05398021Eh
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	-2511.23249028	Eh
Nuclear Repulsion	3870.41584660	Eh
Electronic Energy	-6381.64833689	Eh
One Electron Energy	-11154.74321272	Eh
Two Electron Energy	4773.09487583	Eh
Potential Energy	-5014.56756008	Eh
Kinetic Energy	2503.33506980	Eh
Virial Ratio	2.00315476
Dispersion correction	-0.029111565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.31463	40.84119	3.52656
y	-31.05801	29.78485	-1.27316
z	-3.86447	3.98855	0.12408
μ [Debye]			9.53529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23249028	Eh
Final Single Point Energy	-2511.26160185
CPCM Dielectric	-0.05398021	Eh
Nuclear Repulsion	3870.4158466	Eh
Dispersion correction	-0.029111565	Eh

Report data

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