saflufenacil_CONF152_water

Title:	saflufenacil_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362474
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_CONF152_water
Cl	-3.198516	3.347642	0.323284
S	-4.085800	-1.889156	0.879273
F	1.792030	3.461868	0.302340
F	6.937120	0.256269	0.490612
F	6.213049	-1.483917	1.502322
F	6.330769	-1.483352	-0.636400
O	-5.303439	-1.165551	1.173461
O	-3.578423	-2.850702	1.838084
O	-3.715762	0.566627	-0.768536
O	2.509010	1.459618	-1.897112
O	1.686755	0.035715	2.320135
N	-4.206565	-2.555549	-0.579679
N	-2.809394	-0.773618	0.811122
N	2.108666	0.758492	0.210317
N	4.233077	0.500993	-0.763867
C	-5.294930	-2.197633	-1.520387
C	-6.318115	-3.320145	-1.572687
C	-4.754109	-1.873081	-2.904230
C	-3.078319	-3.336247	-1.069650
C	0.817859	1.345646	0.150817
C	-1.587358	1.165175	0.103593
C	-2.807044	0.314596	-0.007538
C	-0.327445	0.576813	0.078913
C	2.930839	0.937224	-0.889059
C	4.626489	-0.188019	0.357366
C	2.469802	0.123907	1.396005
C	0.691418	2.721226	0.237490
C	3.811480	-0.394472	1.402707
C	-1.676063	2.553609	0.203557
C	-0.539170	3.340043	0.267054
C	5.100009	0.743628	-1.923380
C	6.041005	-0.730111	0.423943
H	-5.779778	-1.303178	-1.136951
H	-6.759506	-3.500520	-0.592501
H	-7.123812	-3.059148	-2.259605
H	-5.869913	-4.251313	-1.924229
H	-3.976896	-1.110727	-2.877685
H	-5.571664	-1.490476	-3.515247
H	-4.356970	-2.753592	-3.410125
H	-2.376683	-2.727818	-1.641666
H	-3.453449	-4.135798	-1.705428
H	-2.542947	-3.808640	-0.250287
H	-2.065125	-0.912937	1.487065
H	-0.231496	-0.498382	-0.006334
H	4.127250	-0.930605	2.283118
H	-0.602965	4.416211	0.355393
H	4.763269	1.641347	-2.428027
H	5.063694	-0.088518	-2.623027
H	6.121262	0.927170	-1.613656

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	1.721246
S2	N13	1.696550
S2	O7	1.446650
S2	O8	1.449593
S2	N12	1.608479
F3	C27	1.328195
F4	C32	1.334321
F5	C32	1.326923
F6	C32	1.332540
O9	C22	1.211778
O10	C24	1.211200
O11	C26	1.214478
N12	C16	1.482422
N12	C19	1.456880
N13	C22	1.361771
N13	H43	1.015010
N14	C20	1.419321
N14	C24	1.384392
N14	C26	1.392470
N15	C25	1.373563
N15	C24	1.379056
N15	C31	1.467962
C16	C17	1.519762
C16	C18	1.520803
C16	H33	1.087267
C17	H35	1.090469
C17	H36	1.091577
C17	H34	1.090012
C18	H37	1.089013
C18	H38	1.090011
C18	H39	1.090389
C19	H42	1.086800
C19	H40	1.090725
C19	H41	1.088218
C20	C23	1.381302
C20	C27	1.384095
C21	C23	1.390741
C21	C22	1.491130
C21	C29	1.394851
C23	H44	1.082828
C25	C32	1.516295
C25	C28	1.341492
C26	C28	1.438354
C27	C30	1.377736
C28	H45	1.078088
C29	C30	1.383848
C30	H46	1.081671
C31	H47	1.083495
C31	H49	1.082855
C31	H48	1.087792

Solvation input


CPCM Dielectric	-0.06554057Eh
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	-2511.22595004	Eh
Nuclear Repulsion	3845.94603070	Eh
Electronic Energy	-6357.17198074	Eh
One Electron Energy	-11106.00377978	Eh
Two Electron Energy	4748.83179904	Eh
Potential Energy	-5014.51410121	Eh
Kinetic Energy	2503.28815117	Eh
Virial Ratio	2.00317095
Dispersion correction	-0.028689945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.86818	47.69383	3.82564
y	-27.51687	26.48039	-1.03649
z	-22.99271	20.83428	-2.15843
μ [Debye]			11.47156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22595004	Eh
Final Single Point Energy	-2511.25463998
CPCM Dielectric	-0.06554057	Eh
Nuclear Repulsion	3845.9460307	Eh
Dispersion correction	-0.028689945	Eh

Report data

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