saflufenacil_CONF100_octanol

Title:	saflufenacil_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362521
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_CONF100_octanol
Cl	-3.274446	2.464731	0.047012
S	-4.601216	-1.694098	0.823585
F	1.601691	3.425376	0.545761
F	6.732720	-1.163397	1.255134
F	6.591676	-1.214584	-0.881429
F	7.277394	0.567814	0.118367
O	-5.559939	-1.137454	1.755823
O	-4.018406	-2.989683	1.087434
O	-2.070720	-1.480943	-0.711113
O	2.605790	1.680490	-1.728863
O	2.179009	-0.002753	2.446505
N	-5.179648	-1.672898	-0.677299
N	-3.374559	-0.518743	0.857974
N	2.391963	0.802738	0.336586
N	4.458026	0.749271	-0.786700
C	-4.940939	-2.783459	-1.625504
C	-4.505920	-2.265244	-2.987612
C	-6.183881	-3.653650	-1.722329
C	-5.829490	-0.460024	-1.151071
C	1.021877	1.173459	0.315197
C	-1.314477	0.571102	0.177952
C	-2.282481	-0.560472	0.048347
C	0.032412	0.220116	0.197899
C	3.127228	1.114054	-0.796794
C	4.976617	0.048989	0.275860
C	2.884563	0.176547	1.478367
C	0.654831	2.505566	0.406217
C	4.260363	-0.240644	1.371853
C	-1.642037	1.925606	0.216336
C	-0.663248	2.899422	0.333235
C	5.271937	1.190359	-1.924589
C	6.409408	-0.440816	0.189038
H	-4.125933	-3.383767	-1.227689
H	-4.213079	-3.112894	-3.607794
H	-5.308235	-1.744049	-3.511471
H	-3.647747	-1.598093	-2.918089
H	-6.445328	-4.077297	-0.752211
H	-6.011698	-4.481417	-2.411658
H	-7.042134	-3.089123	-2.092055
H	-6.675290	-0.729572	-1.781652
H	-5.148564	0.170177	-1.724721
H	-6.225882	0.123319	-0.323427
H	-3.467666	0.186472	1.580256
H	0.314066	-0.822440	0.125160
H	4.671643	-0.793384	2.201311
H	-0.916052	3.950989	0.360358
H	5.692746	0.346864	-2.463058
H	6.058594	1.863922	-1.595981
H	4.636814	1.733573	-2.612179

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	1.727451
S2	O8	1.444931
S2	N12	1.608629
S2	N13	1.699214
S2	O7	1.448472
F3	C27	1.327429
F4	C32	1.327861
F5	C32	1.333356
F6	C32	1.332565
O9	C22	1.211977
O10	C24	1.208925
O11	C26	1.211299
N12	C16	1.479669
N12	C19	1.455272
N13	C22	1.360100
N13	H43	1.013750
N14	C20	1.419517
N14	C24	1.386392
N14	C26	1.392276
N15	C24	1.379925
N15	C31	1.466902
N15	C25	1.374178
C16	H33	1.087594
C16	C17	1.520897
C16	C18	1.520366
C17	H36	1.089213
C17	H35	1.090771
C17	H34	1.090363
C18	H39	1.091781
C18	H38	1.090880
C18	H37	1.090395
C19	H41	1.090820
C19	H42	1.087387
C19	H40	1.088883
C20	C27	1.384744
C20	C23	1.379008
C21	C23	1.392013
C21	C29	1.394077
C21	C22	1.494754
C23	H44	1.082378
C25	C28	1.340935
C25	C32	1.516686
C26	C28	1.441603
C27	C30	1.377600
C28	H45	1.078273
C29	C30	1.385645
C30	H46	1.081868
C31	H49	1.082240
C31	H48	1.086508
C31	H47	1.085593

Solvation input


CPCM Dielectric	-0.04876778Eh
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	-2511.23055029	Eh
Nuclear Repulsion	3831.41390135	Eh
Electronic Energy	-6342.64445164	Eh
One Electron Energy	-11077.35028844	Eh
Two Electron Energy	4734.70583680	Eh
Potential Energy	-5014.52997344	Eh
Kinetic Energy	2503.29942315	Eh
Virial Ratio	2.00316827
Dispersion correction	-0.029260048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.70580	53.16058	1.45479
y	-19.17394	20.89882	1.72487
z	-22.44887	20.36242	-2.08645
μ [Debye]			7.81157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23055029	Eh
Final Single Point Energy	-2511.25981034
CPCM Dielectric	-0.04876778	Eh
Nuclear Repulsion	3831.41390135	Eh
Dispersion correction	-0.029260048	Eh

Report data

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