saflufenacil_CONF187_octanol

Title:	saflufenacil_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362503
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_CONF187_octanol
Cl	-3.121356	3.112076	1.251050
S	-4.053643	-1.226536	-1.672122
F	1.866318	3.120722	1.457754
F	6.784261	0.476817	-0.894728
F	6.845155	-0.560084	0.977495
F	6.362520	-1.637573	-0.808606
O	-3.531511	-1.668290	-2.948690
O	-5.215013	-0.367422	-1.627554
O	-3.683403	0.164482	0.934980
O	1.970726	0.967247	-1.792045
O	2.383141	0.296570	2.665558
N	-4.293703	-2.485996	-0.699419
N	-2.726959	-0.367060	-1.044203
N	2.176883	0.622619	0.432150
N	3.938531	0.116282	-1.039495
C	-5.406370	-2.525406	0.276606
C	-4.915613	-2.903982	1.665350
C	-6.488723	-3.472528	-0.216905
C	-3.265000	-3.512725	-0.638612
C	0.882555	1.172975	0.624001
C	-1.523200	1.042035	0.488741
C	-2.750871	0.254769	0.170348
C	-0.266095	0.478667	0.296872
C	2.655296	0.595089	-0.867785
C	4.726987	-0.160097	0.050005
C	2.894300	0.252820	1.567821
C	0.762912	2.448077	1.148687
C	4.259176	-0.126696	1.306543
C	-1.605145	2.327649	1.025864
C	-0.464372	3.039179	1.354575
C	4.397147	0.010052	-2.428188
C	6.192645	-0.476558	-0.175158
H	-5.825616	-1.523736	0.335915
H	-4.579760	-3.940408	1.720131
H	-4.105367	-2.260415	2.005305
H	-5.739793	-2.794405	2.370881
H	-7.320158	-3.491009	0.489214
H	-6.117944	-4.494627	-0.315456
H	-6.879670	-3.154970	-1.183873
H	-3.737689	-4.477609	-0.464292
H	-2.542964	-3.324660	0.157415
H	-2.731428	-3.589207	-1.582604
H	-1.984063	-0.169181	-1.706720
H	-0.175161	-0.525979	-0.097552
H	4.881792	-0.344757	2.159435
H	-0.522500	4.041531	1.757336
H	5.066562	-0.832981	-2.551181
H	4.882827	0.926669	-2.757783
H	3.539738	-0.176289	-3.065098

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	1.721897
S2	N12	1.609354
S2	O7	1.448238
S2	O8	1.445283
S2	N13	1.700903
F3	C27	1.328713
F4	C32	1.332934
F5	C32	1.327160
F6	C32	1.333443
O9	C22	1.209310
O10	C24	1.208881
O11	C26	1.211703
N12	C19	1.454682
N12	C16	1.480610
N13	C22	1.364689
N13	H43	1.014879
N14	C20	1.419501
N14	C24	1.385449
N14	C26	1.393265
N15	C31	1.466316
N15	C25	1.372974
N15	C24	1.380374
C16	C17	1.520780
C16	C18	1.520553
C16	H33	1.087487
C17	H34	1.090861
C17	H36	1.090437
C17	H35	1.089149
C18	H39	1.090280
C18	H38	1.091731
C18	H37	1.090977
C19	H41	1.091038
C19	H40	1.088496
C19	H42	1.087046
C20	C27	1.384014
C20	C23	1.381475
C21	C23	1.390867
C21	C22	1.492762
C21	C29	1.395715
C23	H44	1.083122
C25	C28	1.341212
C25	C32	1.516245
C26	C28	1.440550
C27	C30	1.377686
C28	H45	1.078251
C29	C30	1.384084
C30	H46	1.081806
C31	H47	1.083489
C31	H49	1.084217
C31	H48	1.088441

Solvation input


CPCM Dielectric	-0.05310633Eh
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	-2511.23135915	Eh
Nuclear Repulsion	3842.48631196	Eh
Electronic Energy	-6353.71767111	Eh
One Electron Energy	-11099.13265276	Eh
Two Electron Energy	4745.41498165	Eh
Potential Energy	-5014.53010307	Eh
Kinetic Energy	2503.29874392	Eh
Virial Ratio	2.00316886
Dispersion correction	-0.028560978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.85756	50.94577	3.08821
y	-33.92991	32.10228	-1.82763
z	-4.75954	4.51822	-0.24132
μ [Debye]			9.14181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23135915	Eh
Final Single Point Energy	-2511.25992012
CPCM Dielectric	-0.05310633	Eh
Nuclear Repulsion	3842.48631196	Eh
Dispersion correction	-0.028560978	Eh

Report data

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