penoxsulam_CONF43_water

Title:	penoxsulam_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429694
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF43_water
S	-1.427245	0.754958	2.037545
F	-4.948027	-0.896677	-0.404082
F	-3.374209	-1.854091	0.665401
F	-4.365641	-0.106521	1.488229
F	1.573938	1.659303	-1.322143
F	2.746960	3.507830	-1.221389
O	-0.377024	2.768647	0.349790
O	-1.712282	1.945441	2.812782
O	-1.923252	-0.526342	2.488004
O	0.249043	-3.356195	-1.670551
O	4.683465	-1.165961	0.506871
N	0.229761	0.628503	2.024902
N	2.450894	-1.271347	0.331830
N	0.272236	-1.140923	0.434656
N	2.217135	-0.306318	1.239238
N	3.737341	-2.674200	-0.960030
C	-1.908690	1.009542	0.332523
C	-2.903739	0.261843	-0.322706
C	-1.197362	1.989999	-0.374760
C	-3.071010	0.417581	-1.687158
C	0.904635	-0.275924	1.235478
C	-1.378143	2.122924	-1.749025
C	-3.883792	-0.657165	0.371267
C	1.273926	-1.764703	-0.151779
C	-2.291679	1.321592	-2.393382
C	1.344328	-2.779090	-1.133296
C	3.659624	-1.741300	-0.074757
C	0.627413	3.556646	-0.264199
C	2.598561	-3.176171	-1.494436
C	1.868133	2.733355	-0.533244
C	-0.745787	-2.477451	-2.201929
C	5.990113	-1.626001	0.150207
H	0.736507	1.466245	2.291935
H	-3.816831	-0.150087	-2.221834
H	-0.824335	2.850913	-2.322694
H	-2.425523	1.420011	-3.461527
H	0.279766	4.048360	-1.174618
H	0.875399	4.334586	0.456640
H	2.724272	-3.948349	-2.242985
H	2.352377	2.365296	0.371101
H	-1.324500	-3.060122	-2.915653
H	-0.297856	-1.628573	-2.722197
H	-1.413971	-2.113283	-1.422778
H	6.679173	-1.028691	0.739193
H	6.117335	-2.678831	0.397978
H	6.187942	-1.471102	-0.909396

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N12	1.661872
S1	O8	1.448961
S1	C17	1.789889
S1	O9	1.445914
F2	C23	1.338330
F3	C23	1.333725
F4	C23	1.335287
F5	C30	1.364734
F6	C30	1.358562
O7	C19	1.343213
O7	C28	1.416622
O10	C31	1.429769
O10	C26	1.349571
O11	C32	1.430446
O11	C27	1.310556
N12	C21	1.377183
N12	H33	1.014845
N13	C24	1.364746
N13	C27	1.359116
N13	N15	1.345107
N14	C24	1.317722
N14	C21	1.337710
N15	C21	1.312857
N16	C29	1.354395
N16	C27	1.288430
C17	C18	1.406592
C17	C19	1.402688
C18	C20	1.383461
C18	C23	1.512177
C19	C22	1.392464
C20	C25	1.386847
C20	H34	1.079062
C22	C25	1.375455
C22	H35	1.079707
C24	C26	1.413263
C25	H36	1.080988
C26	C29	1.364257
C28	H37	1.091560
C28	C30	1.513136
C28	H38	1.089172
C29	H39	1.082769
C30	H40	1.089862
C31	H43	1.089112
C31	H42	1.091749
C31	H41	1.088033
C32	H44	1.085582
C32	H45	1.089049
C32	H46	1.088985

Solvation input


CPCM Dielectric	-0.06201293Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-2165.61852735	Eh
Nuclear Repulsion	3997.85051449	Eh
Electronic Energy	-6163.46904183	Eh
One Electron Energy	-10937.25475220	Eh
Two Electron Energy	4773.78571036	Eh
Potential Energy	-4323.83826634	Eh
Kinetic Energy	2158.21973899	Eh
Virial Ratio	2.00342819
Dispersion correction	-0.030012447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.41093	-20.63977	2.77116
y	-1.51727	3.51107	1.99380
z	-13.90530	10.24303	-3.66227
μ [Debye]			12.72595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.61852735	Eh
Final Single Point Energy	-2165.64853979
CPCM Dielectric	-0.06201293	Eh
Nuclear Repulsion	3997.85051449	Eh
Dispersion correction	-0.030012447	Eh

Report data

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