penoxsulam_CONF62_octanol

Title:	penoxsulam_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429715
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_CONF62_octanol
S	-2.447233	-0.133581	0.617039
F	-3.772324	0.982071	-2.044589
F	-2.541937	1.897635	-3.523809
F	-2.056991	-0.069408	-2.864704
F	1.907418	1.356695	2.116910
F	1.973709	1.765882	4.267671
O	-0.925436	1.623741	2.184355
O	-3.366873	0.277230	1.655526
O	-2.919762	-0.953076	-0.472471
O	3.793203	-2.496095	1.701161
O	1.265478	-1.545656	-2.964005
N	-1.255990	-1.015473	1.380479
N	1.305704	-1.691023	-0.726425
N	1.004801	-1.705984	1.436062
N	0.022007	-1.336120	-0.569686
N	3.222966	-2.147203	-1.901615
C	-1.590256	1.304096	-0.024962
C	-1.630088	1.723698	-1.365906
C	-0.827284	2.025519	0.909864
C	-0.854391	2.803853	-1.753499
C	-0.088474	-1.361755	0.737231
C	-0.042973	3.096031	0.490916
C	-2.504462	1.111787	-2.440639
C	1.889026	-1.915221	0.481521
C	-0.059105	3.467733	-0.833429
C	3.254852	-2.290650	0.494129
C	1.984705	-1.809292	-1.899575
C	-0.065166	2.097900	3.202143
C	3.863111	-2.386787	-0.726044
C	1.194711	1.262573	3.272566
C	5.172558	-2.815191	1.751349
C	1.918270	-1.624452	-4.231915
H	-1.186365	-0.887981	2.383910
H	-0.858186	3.151510	-2.774645
H	0.571329	3.653251	1.182217
H	0.548292	4.301024	-1.159275
H	0.171080	3.159692	3.101940
H	-0.616467	1.971998	4.134059
H	4.905618	-2.660867	-0.819441
H	1.007065	0.206735	3.469992
H	5.390295	-3.755467	1.237677
H	5.426033	-2.923298	2.803174
H	5.786608	-2.020278	1.319500
H	1.158949	-1.371652	-4.966302
H	2.740837	-0.912580	-4.298335
H	2.290518	-2.630410	-4.424854

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	C17	1.792621
S1	N12	1.667223
S1	O8	1.446706
S1	O9	1.442875
F2	C23	1.334600
F3	C23	1.338738
F4	C23	1.332397
F5	C30	1.361011
F6	C30	1.360291
O7	C28	1.414491
O7	C19	1.339920
O10	C26	1.337518
O10	C31	1.416673
O11	C27	1.311412
O11	C32	1.428265
N12	H33	1.013891
N12	C21	1.377234
N13	C27	1.360629
N13	C24	1.360023
N13	N15	1.341045
N14	C24	1.317870
N14	C21	1.342426
N15	C21	1.311829
N16	C27	1.283541
N16	C29	1.359836
C17	C19	1.405872
C17	C18	1.405626
C18	C20	1.385160
C18	C23	1.514601
C19	C22	1.391638
C20	C25	1.385549
C20	H34	1.078712
C22	H35	1.079703
C22	C25	1.375613
C24	C26	1.416540
C25	H36	1.081425
C26	C29	1.366764
C28	H37	1.092362
C28	H38	1.090070
C28	C30	1.513281
C29	H39	1.081972
C30	H40	1.090404
C31	H41	1.093338
C31	H43	1.093361
C31	H42	1.087324
C32	H45	1.089858
C32	H44	1.086186
C32	H46	1.089837

Solvation input


CPCM Dielectric	-0.05433594Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2165.62581439	Eh
Nuclear Repulsion	3962.69216846	Eh
Electronic Energy	-6128.31798284	Eh
One Electron Energy	-10868.02779234	Eh
Two Electron Energy	4739.70980949	Eh
Potential Energy	-4323.86217809	Eh
Kinetic Energy	2158.23636370	Eh
Virial Ratio	2.00342384
Dispersion correction	-0.027337553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.35285	-24.95377	4.39909
y	-6.32620	7.89551	1.56932
z	3.25340	-2.67668	0.57672
μ [Debye]			11.96194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62581439	Eh
Final Single Point Energy	-2165.65315194
CPCM Dielectric	-0.05433594	Eh
Nuclear Repulsion	3962.69216846	Eh
Dispersion correction	-0.027337553	Eh

Report data

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