saflufenacil_CONF190_water

Title:	saflufenacil_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362467
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_CONF190_water
Cl	-3.133148	3.262007	1.232275
S	-4.138274	-1.233413	-1.569290
F	1.856836	3.119659	1.432062
F	6.195768	-1.921835	0.572229
F	6.227853	-1.141554	-1.421901
F	6.917645	0.064481	0.231765
O	-3.659298	-1.687615	-2.859447
O	-5.395108	-0.522703	-1.489276
O	-3.732537	0.309017	0.940345
O	2.440914	2.051502	-1.423030
O	1.722289	-0.746879	2.060599
N	-4.145966	-2.440285	-0.507847
N	-2.888486	-0.185826	-1.096036
N	2.091627	0.660001	0.321183
N	4.182243	0.756855	-0.748417
C	-5.201255	-2.579831	0.521808
C	-4.603080	-2.859183	1.891963
C	-6.184971	-3.661474	0.106331
C	-2.976532	-3.306231	-0.445395
C	0.813870	1.249271	0.508860
C	-1.593199	1.180489	0.402088
C	-2.840138	0.410847	0.126025
C	-0.353100	0.597096	0.162621
C	2.882998	1.208920	-0.673632
C	4.597642	-0.285096	0.043530
C	2.479884	-0.346191	1.200331
C	0.731150	2.502261	1.090597
C	3.813496	-0.840806	0.979128
C	-1.637406	2.452256	0.973898
C	-0.476617	3.126925	1.311128
C	5.019289	1.404477	-1.764851
C	5.999392	-0.825268	-0.148016
H	-5.731130	-1.632101	0.582216
H	-5.401687	-2.827278	2.632993
H	-4.144801	-3.846718	1.951246
H	-3.859222	-2.116022	2.176034
H	-6.667755	-3.413748	-0.839017
H	-6.964031	-3.771035	0.861013
H	-5.690794	-4.628063	-0.004520
H	-2.469014	-3.352874	-1.405311
H	-3.298225	-4.318735	-0.209485
H	-2.263377	-2.975552	0.310453
H	-2.152512	-0.030857	-1.777988
H	-0.290230	-0.388795	-0.280764
H	4.148732	-1.654433	1.601934
H	-0.506243	4.117494	1.744537
H	6.056246	1.430659	-1.457887
H	4.703755	2.435102	-1.871178
H	4.926966	0.906699	-2.727004

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	1.720378
S2	N12	1.607252
S2	O7	1.449214
S2	O8	1.446078
S2	N13	1.698051
F3	C27	1.328513
F4	C32	1.326565
F5	C32	1.332297
F6	C32	1.333820
O9	C22	1.212379
O10	C24	1.211190
O11	C26	1.214315
N12	C19	1.456482
N12	C16	1.480979
N13	C22	1.360805
N13	H43	1.015250
N14	C26	1.391426
N14	C24	1.384643
N14	C20	1.419551
N15	C24	1.377677
N15	C31	1.467378
N15	C25	1.373098
C16	C17	1.520913
C16	C18	1.519957
C16	H33	1.087478
C17	H35	1.090302
C17	H34	1.089916
C17	H36	1.089178
C18	H37	1.090014
C18	H39	1.091235
C18	H38	1.090176
C19	H42	1.090525
C19	H41	1.088257
C19	H40	1.086825
C20	C27	1.383924
C20	C23	1.380954
C21	C23	1.391236
C21	C22	1.491112
C21	C29	1.395103
C23	H44	1.082831
C25	C32	1.514391
C25	C28	1.341284
C26	C28	1.439478
C27	C30	1.377512
C28	H45	1.078081
C29	C30	1.384317
C30	H46	1.081641
C31	H49	1.087219
C31	H47	1.081754
C31	H48	1.083077

Solvation input


CPCM Dielectric	-0.06686033Eh
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	-2511.22617336	Eh
Nuclear Repulsion	3853.02820954	Eh
Electronic Energy	-6364.25438290	Eh
One Electron Energy	-11120.07963634	Eh
Two Electron Energy	4755.82525343	Eh
Potential Energy	-5014.53405224	Eh
Kinetic Energy	2503.30787889	Eh
Virial Ratio	2.00316313
Dispersion correction	-0.028817114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.91756	46.84891	3.93136
y	-29.33583	28.10397	-1.23186
z	-1.48913	1.54549	0.05636
μ [Debye]			10.47276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22617336	Eh
Final Single Point Energy	-2511.25499047
CPCM Dielectric	-0.06686033	Eh
Nuclear Repulsion	3853.02820954	Eh
Dispersion correction	-0.028817114	Eh

Report data

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