saflufenacil_CONF107_octanol

Title:	saflufenacil_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362518
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_CONF107_octanol
Cl	-3.239392	1.942098	1.600180
S	-4.612671	-0.741002	-1.622931
F	1.672143	2.767713	2.001185
F	6.600809	-1.287116	-1.059437
F	7.115300	0.788992	-0.758836
F	7.080370	-0.565251	0.899021
O	-4.052871	-1.583675	-2.655269
O	-5.546841	0.306117	-1.981106
O	-2.118708	-1.625452	-0.282324
O	2.271603	1.504055	-1.644514
O	2.552648	-0.138388	2.560872
N	-5.213054	-1.663256	-0.450892
N	-3.357785	0.153171	-0.907425
N	2.411361	0.652250	0.442740
N	4.253619	0.585573	-1.014042
C	-4.999697	-3.127374	-0.417306
C	-6.242196	-3.842860	-0.923088
C	-4.606027	-3.595411	0.974783
C	-5.872183	-1.013468	0.672230
C	1.044902	0.966279	0.657164
C	-1.301018	0.500141	0.331635
C	-2.290759	-0.425698	-0.296236
C	0.039241	0.199464	0.108893
C	2.940848	0.956786	-0.799761
C	5.003348	0.068463	0.012930
C	3.107732	0.087142	1.507458
C	0.702537	2.037071	1.464562
C	4.493750	-0.180584	1.228418
C	-1.607915	1.571751	1.169449
C	-0.611185	2.345869	1.741349
C	4.780820	0.851755	-2.356626
C	6.464772	-0.248186	-0.233453
H	-4.171592	-3.352293	-1.085628
H	-6.475526	-3.551563	-1.947566
H	-6.085147	-4.922393	-0.911141
H	-7.112577	-3.629200	-0.299633
H	-5.423330	-3.508250	1.691911
H	-3.745789	-3.051911	1.363304
H	-4.333096	-4.649915	0.924894
H	-6.737437	-1.603777	0.969618
H	-6.240407	-0.028595	0.396443
H	-5.206498	-0.906796	1.529342
H	-3.419807	1.159036	-1.019093
H	0.301846	-0.649192	-0.509438
H	5.087786	-0.588467	2.030298
H	-0.846564	3.169237	2.402443
H	5.458709	0.066780	-2.670250
H	5.276880	1.818877	-2.401237
H	3.956113	0.854381	-3.059191

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	1.727543
S2	O7	1.445405
S2	O8	1.448248
S2	N13	1.698892
S2	N12	1.607696
F3	C27	1.327380
F4	C32	1.334216
F5	C32	1.332273
F6	C32	1.327399
O9	C22	1.212108
O10	C24	1.208718
O11	C26	1.211884
N12	C16	1.479963
N12	C19	1.455362
N13	C22	1.359112
N13	H43	1.013943
N14	C20	1.418380
N14	C24	1.384524
N14	C26	1.392086
N15	C25	1.372650
N15	C31	1.466740
N15	C24	1.380972
C16	H33	1.087658
C16	C17	1.520375
C16	C18	1.520509
C17	H36	1.091746
C17	H34	1.090345
C17	H35	1.090962
C18	H39	1.090394
C18	H37	1.090804
C18	H38	1.089197
C19	H40	1.088838
C19	H42	1.090484
C19	H41	1.087024
C20	C27	1.384088
C20	C23	1.378391
C21	C23	1.391515
C21	C22	1.493649
C21	C29	1.394441
C23	H44	1.082364
C25	C32	1.515497
C25	C28	1.341315
C26	C28	1.438953
C27	C30	1.377619
C28	H45	1.078081
C29	C30	1.385568
C30	H46	1.081843
C31	H49	1.083396
C31	H48	1.087838
C31	H47	1.083549

Solvation input


CPCM Dielectric	-0.04908181Eh
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	-2511.23119200	Eh
Nuclear Repulsion	3833.54345726	Eh
Electronic Energy	-6344.77464926	Eh
One Electron Energy	-11081.55659207	Eh
Two Electron Energy	4736.78194281	Eh
Potential Energy	-5014.55009652	Eh
Kinetic Energy	2503.31890453	Eh
Virial Ratio	2.00316072
Dispersion correction	-0.029286179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.70286	54.98835	1.28549
y	-25.92680	26.37192	0.44513
z	-5.38287	6.31869	0.93583
μ [Debye]			4.19697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.231192	Eh
Final Single Point Energy	-2511.26047817
CPCM Dielectric	-0.04908181	Eh
Nuclear Repulsion	3833.54345726	Eh
Dispersion correction	-0.029286179	Eh

Report data

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