penoxsulam_CONF146_octanol

Title:	penoxsulam_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429721
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_CONF146_octanol
S	-1.527412	1.318965	-1.212018
F	-4.463587	0.401044	-0.647195
F	-3.496780	-1.539142	-0.779540
F	-4.861946	-1.113222	0.798940
F	1.160655	4.826169	0.529214
F	2.913484	4.103856	1.623151
O	-0.111286	2.408030	0.983996
O	-2.175036	0.345101	-2.057595
O	-1.787388	2.731164	-1.388963
O	0.306283	-4.011353	0.263272
O	4.520517	-1.251990	-1.687460
N	0.104025	1.151466	-1.457689
N	2.351465	-1.344774	-1.122247
N	0.212373	-1.112259	-0.748246
N	2.082652	-0.083569	-1.501876
N	3.671272	-3.193856	-0.782544
C	-1.794791	0.869049	0.498637
C	-2.769554	-0.045770	0.929466
C	-0.932276	1.456156	1.436212
C	-2.777439	-0.443518	2.256996
C	0.796395	-0.015328	-1.247764
C	-0.950682	1.035417	2.762624
C	-3.886574	-0.577257	0.055587
C	1.219563	-1.959952	-0.666651
C	-1.856002	0.074054	3.154318
C	1.342109	-3.290148	-0.198853
C	3.550825	-1.978265	-1.188775
C	0.971111	2.840463	1.785094
C	2.592688	-3.836014	-0.276596
C	1.833440	3.705309	0.899781
C	-0.592244	-3.379270	1.173450
C	5.805291	-1.864404	-1.810962
H	0.636828	2.011683	-1.518143
H	-3.507369	-1.151830	2.618316
H	-0.274241	1.458977	3.492195
H	-1.869343	-0.258663	4.183195
H	0.622499	3.413853	2.650167
H	1.566548	1.992603	2.135420
H	2.758577	-4.850259	0.066493
H	2.181851	3.194370	0.000511
H	-1.119460	-4.179944	1.688747
H	-1.319639	-2.757942	0.652467
H	-0.062614	-2.777226	1.915277
H	6.201109	-2.155908	-0.838440
H	5.767081	-2.735054	-2.465435
H	6.447356	-1.107273	-2.251874

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	1.788926
S1	O9	1.446791
S1	N12	1.658311
S1	O8	1.443201
F2	C23	1.335634
F3	C23	1.332141
F4	C23	1.338351
F5	C30	1.358781
F6	C30	1.359632
O7	C19	1.335885
O7	C28	1.414334
O10	C26	1.344110
O10	C31	1.426641
O11	C32	1.428617
O11	C27	1.310139
N12	H33	1.013660
N12	C21	1.372899
N13	C27	1.358014
N13	C24	1.366460
N13	N15	1.344253
N14	C24	1.318967
N14	C21	1.339350
N15	C21	1.312893
N16	C29	1.353401
N16	C27	1.287320
C17	C18	1.404518
C17	C19	1.402738
C18	C23	1.514555
C18	C20	1.385858
C19	C22	1.391664
C20	H34	1.079378
C20	C25	1.386403
C22	C25	1.377406
C22	H35	1.081318
C24	C26	1.415371
C25	H36	1.081419
C26	C29	1.366734
C28	C30	1.508426
C28	H38	1.093682
C28	H37	1.094832
C29	H39	1.083477
C30	H40	1.091392
C31	H43	1.092370
C31	H41	1.088378
C31	H42	1.089300
C32	H46	1.086231
C32	H44	1.089700
C32	H45	1.089874

Solvation input


CPCM Dielectric	-0.05482146Eh
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	-2165.62412003	Eh
Nuclear Repulsion	3899.43962559	Eh
Electronic Energy	-6065.06374563	Eh
One Electron Energy	-10739.53690349	Eh
Two Electron Energy	4674.47315786	Eh
Potential Energy	-4323.86241591	Eh
Kinetic Energy	2158.23829588	Eh
Virial Ratio	2.00342215
Dispersion correction	-0.027725962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.76622	-22.57945	3.18677
y	-15.70768	14.43225	-1.27543
z	10.51607	-6.72260	3.79348
μ [Debye]			13.00364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62412003	Eh
Final Single Point Energy	-2165.65184599
CPCM Dielectric	-0.05482146	Eh
Nuclear Repulsion	3899.43962559	Eh
Dispersion correction	-0.027725962	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License