saflufenacil_CONF73_water

Title:	saflufenacil_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362460
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_CONF73_water
Cl	-3.280920	2.135620	0.117486
S	-4.471427	-2.109620	0.626781
F	1.575443	3.181761	0.596771
F	7.293123	0.824665	0.539233
F	6.842728	-1.155539	1.223139
F	6.927126	-0.762077	-0.880467
O	-5.378919	-1.674844	1.670565
O	-3.839716	-3.408042	0.715727
O	-2.043582	-1.656924	-1.036782
O	2.686589	1.618706	-1.734890
O	2.164202	-0.428504	2.269468
N	-5.179348	-1.964593	-0.809254
N	-3.262704	-0.917678	0.714800
N	2.429726	0.607914	0.269371
N	4.556226	0.844058	-0.706354
C	-5.880980	-0.698580	-1.117557
C	-7.367636	-0.950748	-1.298219
C	-5.264436	-0.006345	-2.322289
C	-4.905737	-2.895331	-1.896633
C	1.049156	0.934374	0.234897
C	-1.271121	0.290016	0.059371
C	-2.222318	-0.841531	-0.155754
C	0.082945	-0.032297	0.047953
C	3.197833	1.057072	-0.791437
C	5.071461	0.076660	0.307631
C	2.909047	-0.097601	1.369096
C	0.649214	2.248669	0.412586
C	4.316232	-0.391838	1.312773
C	-1.633283	1.627728	0.209233
C	-0.677582	2.615093	0.382483
C	5.346875	1.423286	-1.798788
C	6.549674	-0.255906	0.293053
H	-5.757286	-0.036410	-0.259494
H	-7.803327	-1.397212	-0.404986
H	-7.880737	-0.007871	-1.487327
H	-7.566654	-1.608649	-2.144856
H	-5.433762	-0.562932	-3.244415
H	-4.191825	0.142941	-2.202893
H	-5.724103	0.974316	-2.443463
H	-4.636708	-3.872379	-1.510484
H	-4.117740	-2.548198	-2.561827
H	-5.820082	-3.020790	-2.473054
H	-3.318451	-0.298556	1.516271
H	0.386674	-1.060752	-0.097678
H	4.726492	-0.992156	2.108773
H	-0.954012	3.655155	0.490188
H	5.335609	0.780436	-2.675277
H	6.366932	1.605523	-1.490429
H	4.927548	2.388312	-2.059349

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	1.726580
S2	N13	1.699848
S2	N12	1.607601
S2	O8	1.446675
S2	O7	1.449847
F3	C27	1.327586
F4	C32	1.334524
F5	C32	1.326755
F6	C32	1.332602
O9	C22	1.213681
O10	C24	1.211159
O11	C26	1.214480
N12	C19	1.457233
N12	C16	1.479908
N13	C22	1.358700
N13	H43	1.014286
N14	C26	1.391724
N14	C20	1.419062
N14	C24	1.384574
N15	C24	1.377623
N15	C31	1.467666
N15	C25	1.372054
C16	H33	1.090890
C16	C18	1.520097
C16	C17	1.518675
C17	H36	1.090521
C17	H34	1.089505
C17	H35	1.089978
C18	H37	1.090310
C18	H38	1.089512
C18	H39	1.089804
C19	H41	1.088083
C19	H40	1.084486
C19	H42	1.088130
C20	C27	1.385243
C20	C23	1.379480
C21	C23	1.391945
C21	C29	1.393949
C21	C22	1.493805
C23	H44	1.082210
C25	C28	1.341705
C25	C32	1.515231
C26	C28	1.438721
C27	C30	1.376794
C28	H45	1.078105
C29	C30	1.385016
C30	H46	1.081547
C31	H49	1.083975
C31	H48	1.081116
C31	H47	1.087022

Solvation input


CPCM Dielectric	-0.06167718Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.22652067	Eh
Nuclear Repulsion	3843.87916614	Eh
Electronic Energy	-6355.10568681	Eh
One Electron Energy	-11102.08249380	Eh
Two Electron Energy	4746.97680699	Eh
Potential Energy	-5014.52488609	Eh
Kinetic Energy	2503.29836542	Eh
Virial Ratio	2.00316708
Dispersion correction	-0.030102310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.55346	56.94842	1.39496
y	-9.94033	12.33187	2.39154
z	-21.09814	19.34492	-1.75323
μ [Debye]			8.32965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22652067	Eh
Final Single Point Energy	-2511.25662298
CPCM Dielectric	-0.06167718	Eh
Nuclear Repulsion	3843.87916614	Eh
Dispersion correction	-0.030102310	Eh

Report data

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