saflufenacil_CONF145_water

Title:	saflufenacil_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467343
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_CONF145_water
Cl	-3.083844	-3.437252	-1.113747
S	-3.068908	0.536511	0.667113
F	1.809669	-3.313774	0.005312
F	5.274693	2.689035	0.963718
F	6.492063	0.908226	0.939593
F	6.113127	1.980007	-0.874812
O	-1.870992	1.345197	0.918787
O	-3.118364	-0.746451	1.374424
O	-2.988895	-0.617472	-2.877550
O	1.677043	-0.676690	1.822598
O	2.433019	-0.637402	-2.633372
N	-4.347619	1.431797	1.232304
N	-3.379396	0.380723	-0.904910
N	2.050097	-0.615464	-0.400139
N	3.587299	0.333473	1.099963
C	-4.404164	2.852698	0.825554
C	-4.849248	3.703537	2.006833
C	-5.277121	3.113006	-0.396718
C	-5.624747	0.733025	1.249939
C	0.812939	-1.286130	-0.591162
C	-1.526212	-1.234180	-1.165296
C	-2.707559	-0.457734	-1.687357
C	-0.312015	-0.587892	-0.987205
C	2.398645	-0.339151	0.909685
C	4.324148	0.753315	0.018789
C	2.798549	-0.297569	-1.525650
C	0.718647	-2.647288	-0.371431
C	3.985828	0.466327	-1.246785
C	-1.584916	-2.601100	-0.927829
C	-0.472770	-3.323284	-0.525062
C	3.999932	0.570324	2.488428
C	5.563414	1.588886	0.268520
H	-3.386821	3.154129	0.579298
H	-4.844194	4.757413	1.725694
H	-5.862985	3.459301	2.329654
H	-4.181140	3.582546	2.859079
H	-4.987731	2.487887	-1.239650
H	-5.168678	4.154416	-0.701836
H	-6.335229	2.945501	-0.189745
H	-6.364198	1.371770	1.729155
H	-5.556745	-0.172317	1.847520
H	-5.997239	0.470855	0.256391
H	-0.234368	0.475968	-1.166865
H	4.571642	0.795286	-2.089938
H	-0.525989	-4.386310	-0.332046
H	3.330836	0.030252	3.144686
H	3.942174	1.624045	2.744316
H	5.001254	0.190268	2.661381

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	1.726413
S2	O8	1.465853
S2	O7	1.467077
S2	N13	1.609947
S2	N12	1.660144
F3	C27	1.332842
F4	C32	1.333037
F5	C32	1.332676
F6	C32	1.327542
O9	C22	1.233380
O10	C24	1.211632
O11	C26	1.214968
N12	C16	1.479055
N12	C19	1.455902
N13	C22	1.329134
N14	C24	1.383284
N14	C20	1.420156
N14	C26	1.388529
N15	C31	1.467719
N15	C25	1.374100
N15	C24	1.378959
C16	C17	1.522316
C16	H33	1.089261
C16	C18	1.524389
C17	H34	1.090743
C17	H35	1.091571
C17	H36	1.089647
C18	H38	1.090592
C18	H39	1.091095
C18	H37	1.088602
C19	H40	1.088316
C19	H42	1.092987
C19	H41	1.086909
C20	C23	1.381994
C20	C27	1.382000
C21	C22	1.506983
C21	C29	1.388635
C21	C23	1.386968
C23	H43	1.081714
C25	C32	1.515363
C25	C28	1.341082
C26	C28	1.439074
C27	C30	1.378422
C28	H44	1.078100
C29	C30	1.385871
C30	H45	1.081717
C31	H48	1.084897
C31	H47	1.085883
C31	H46	1.081685

Solvation input


CPCM Dielectric	-0.14589411Eh
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	-2510.75996894	Eh
Nuclear Repulsion	3918.33084210	Eh
Electronic Energy	-6429.09081104	Eh
One Electron Energy	-11283.77074943	Eh
Two Electron Energy	4854.67993839	Eh
Potential Energy	-5013.68698707	Eh
Kinetic Energy	2502.92701814	Eh
Virial Ratio	2.00312952

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-48.66905	54.16399	5.49494
y	26.37636	-24.47034	1.90603
z	14.02574	-11.26519	2.76055
μ [Debye]			16.36412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.75996894	Eh
Dispersion correction	-0.02925045	Eh
Final Single Point Energy	-2510.78921938	Eh
CPCM Dielectric	-0.14589411	Eh
Nuclear Repulsion	3918.3308421	Eh

Report data

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