saflufenacil_CONF211_octanol

Title:	saflufenacil_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467339
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H16ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
saflufenacil_CONF211_octanol
Cl	-3.691876	-2.317710	-1.890394
S	-3.298455	1.578279	0.436715
F	1.128509	-2.981856	-0.681756
F	6.234169	1.464777	-0.570632
F	5.368297	2.308591	1.195881
F	6.187273	0.314060	1.234693
O	-4.413366	2.326113	1.021855
O	-1.970448	2.163999	0.645504
O	-3.203030	0.650956	-3.170414
O	1.272796	-0.739724	1.573095
O	2.183304	-0.000921	-2.794537
N	-3.245607	0.048333	1.119444
N	-3.659003	1.393189	-1.107327
N	1.704047	-0.304251	-0.599840
N	3.276863	0.208824	1.074523
C	-2.344513	-0.134612	2.269759
C	-2.109603	-1.618665	2.512493
C	-2.812147	0.571584	3.539505
C	-4.552342	-0.585089	1.201986
C	0.401445	-0.771983	-0.929551
C	-1.895572	-0.330288	-1.523113
C	-2.977358	0.630395	-1.963276
C	-0.618271	0.118560	-1.218243
C	2.039609	-0.309348	0.741939
C	4.140613	0.626580	0.091501
C	2.541504	0.082341	-1.639753
C	0.141553	-2.128310	-0.958733
C	3.826641	0.578264	-1.211539
C	-2.115206	-1.702749	-1.540099
C	-1.114288	-2.614844	-1.249820
C	3.617879	0.176917	2.499877
C	5.494720	1.179727	0.494970
H	-1.384858	0.289340	1.976798
H	-1.301606	-1.743213	3.234104
H	-2.986857	-2.123229	2.920072
H	-1.815786	-2.128670	1.594054
H	-2.876080	1.651492	3.403364
H	-2.106472	0.388866	4.351586
H	-3.789415	0.215445	3.870842
H	-4.430704	-1.663842	1.277128
H	-5.118491	-0.397974	0.291431
H	-5.154585	-0.246128	2.049739
H	-0.403136	1.177860	-1.208043
H	4.506454	0.907029	-1.981006
H	-1.300781	-3.680510	-1.249884
H	4.196904	1.046256	2.787026
H	4.159529	-0.733302	2.751496
H	2.702110	0.206016	3.078278

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.728228
S2	N12	1.676200
S2	O7	1.464470
S2	N13	1.596345
S2	O8	1.466378
F3	C27	1.333919
F4	C32	1.327986
F5	C32	1.334763
F6	C32	1.332741
O9	C22	1.228223
O10	C24	1.209978
O11	C26	1.211927
N12	C19	1.454508
N12	C16	1.472638
N13	C22	1.333845
N14	C20	1.422763
N14	C24	1.383112
N14	C26	1.390038
N15	C31	1.465928
N15	C25	1.373651
N15	C24	1.381996
C16	C17	1.522010
C16	C18	1.526319
C16	H33	1.089265
C17	H36	1.090855
C17	H34	1.090456
C17	H35	1.091000
C18	H38	1.091256
C18	H37	1.090332
C18	H39	1.091637
C19	H41	1.088415
C19	H40	1.088187
C19	H42	1.093744
C20	C27	1.381310
C20	C23	1.384280
C21	C29	1.390028
C21	C22	1.512255
C21	C23	1.387771
C23	H43	1.080973
C25	C32	1.517354
C25	C28	1.341203
C26	C28	1.442527
C27	C30	1.377891
C28	H44	1.078106
C29	C30	1.384925
C30	H45	1.081861
C31	H46	1.083270
C31	H48	1.083525
C31	H47	1.088667

Solvation input


CPCM Dielectric	-0.12078602Eh
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	-2510.75308053	Eh
Nuclear Repulsion	4049.46449180	Eh
Electronic Energy	-6560.21757233	Eh
One Electron Energy	-11543.71932957	Eh
Two Electron Energy	4983.50175724	Eh
Potential Energy	-5013.65041114	Eh
Kinetic Energy	2502.89733061	Eh
Virial Ratio	2.00313866

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.63519	36.06783	7.43263
y	-4.23762	0.82309	-3.41454
z	29.23402	-25.19247	4.04155
μ [Debye]			23.18995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.75308053	Eh
Dispersion correction	-0.03441467	Eh
Final Single Point Energy	-2510.7874952	Eh
CPCM Dielectric	-0.12078602	Eh
Nuclear Repulsion	4049.4644918	Eh

Report data

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