penoxsulam_CONF135_water

Title:	penoxsulam_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429697
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_CONF135_water
S	-1.390240	0.945085	1.800622
F	-4.314334	-0.022671	1.473387
F	-5.010382	-0.852895	-0.363695
F	-3.349105	-1.761524	0.610099
F	1.421051	1.703518	-1.772134
F	2.575321	3.564414	-1.835325
O	-0.434248	2.874653	-0.035214
O	-1.708038	2.154578	2.532802
O	-1.813093	-0.341010	2.308932
O	0.332830	-3.274988	-1.470966
O	4.743570	-1.273567	0.899987
N	0.262789	0.894944	1.743314
N	2.535922	-1.258265	0.482932
N	0.373493	-0.999304	0.309012
N	2.265738	-0.197967	1.262469
N	3.843772	-2.874436	-0.497449
C	-1.953190	1.111588	0.109926
C	-2.988661	0.339903	-0.448733
C	-1.296850	2.069332	-0.676584
C	-3.258380	0.459860	-1.800967
C	0.966370	-0.101300	1.102489
C	-1.575272	2.160462	-2.037914
C	-3.900676	-0.580158	0.333540
C	1.393485	-1.733004	-0.078835
C	-2.537234	1.345183	-2.587428
C	1.485953	-2.857893	-0.930369
C	3.746342	-1.846720	0.266304
C	0.527605	3.641308	-0.736443
C	2.734567	-3.382486	-1.100025
C	1.754456	2.812938	-1.054662
C	0.396144	-4.381600	-2.355563
C	6.036485	-1.867194	0.762947
H	0.749183	1.763112	1.937168
H	-4.038835	-0.123893	-2.263857
H	-1.065622	2.869330	-2.673369
H	-2.752190	1.414447	-3.644551
H	0.121701	4.104252	-1.637708
H	0.818235	4.442206	-0.058060
H	2.907830	-4.244290	-1.729634
H	2.303504	2.491088	-0.169943
H	1.031705	-4.169440	-3.218379
H	-0.619393	-4.558950	-2.699128
H	0.762732	-5.278487	-1.850968
H	6.369816	-1.856297	-0.273802
H	6.703081	-1.257216	1.364824
H	6.041946	-2.889687	1.138776

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	1.654782
S1	O8	1.449123
S1	C17	1.789718
S1	O9	1.446107
F2	C23	1.334600
F3	C23	1.338645
F4	C23	1.332794
F5	C30	1.362622
F6	C30	1.359401
O7	C28	1.415854
O7	C19	1.343123
O10	C31	1.418136
O10	C26	1.340114
O11	C32	1.429266
O11	C27	1.313211
N12	H33	1.013841
N12	C21	1.377746
N13	N15	1.343469
N13	C24	1.358721
N13	C27	1.363203
N14	C21	1.336982
N14	C24	1.314962
N15	C21	1.312743
N16	C27	1.284138
N16	C29	1.360716
C17	C19	1.402374
C17	C18	1.407053
C18	C20	1.384079
C18	C23	1.513352
C19	C22	1.392495
C20	C25	1.386495
C20	H34	1.078955
C22	H35	1.079833
C22	C25	1.375506
C24	C26	1.413873
C25	H36	1.080978
C26	C29	1.364924
C28	C30	1.514141
C28	H38	1.089085
C28	H37	1.091492
C29	H39	1.081265
C30	H40	1.089848
C31	H42	1.086649
C31	H41	1.092429
C31	H43	1.092433
C32	H44	1.089072
C32	H46	1.089389
C32	H45	1.085670

Solvation input


CPCM Dielectric	-0.06771139Eh
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	-2165.62416347	Eh
Nuclear Repulsion	3923.94769949	Eh
Electronic Energy	-6089.57186295	Eh
One Electron Energy	-10791.05995697	Eh
Two Electron Energy	4701.48809401	Eh
Potential Energy	-4323.86216086	Eh
Kinetic Energy	2158.23799739	Eh
Virial Ratio	2.00342231
Dispersion correction	-0.026591343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.70497	-23.60365	3.10132
y	-8.96285	9.43380	0.47095
z	-12.76011	8.93139	-3.82872
μ [Debye]			12.58102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62416347	Eh
Final Single Point Energy	-2165.65075481
CPCM Dielectric	-0.06771139	Eh
Nuclear Repulsion	3923.94769949	Eh
Dispersion correction	-0.026591343	Eh

Report data

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