penoxsulam_CONF79_gas

Title:	penoxsulam_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429733
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_CONF79_gas
S	-1.860561	1.237951	-1.471600
F	-4.708493	-1.024440	1.326798
F	-4.629506	0.270890	-0.364597
F	-3.529807	-1.602716	-0.352207
F	3.323350	3.151104	1.439271
F	2.257188	1.241128	1.529272
O	-0.008213	2.488009	0.320350
O	-2.610527	0.178474	-2.081737
O	-2.152705	2.628930	-1.720481
O	0.322583	-3.678420	0.333261
O	4.435320	-0.436598	-0.952167
N	-0.270276	1.047154	-1.978368
N	2.244722	-0.935838	-0.908150
N	0.061962	-1.081526	-0.960755
N	1.847862	0.209388	-1.485430
N	3.747438	-2.428937	-0.023988
C	-1.794600	0.974139	0.313861
C	-2.703690	0.158094	1.003340
C	-0.795225	1.656072	1.029209
C	-2.559308	-0.004520	2.373962
C	0.539262	0.055005	-1.487496
C	-0.655890	1.455662	2.397154
C	-3.889662	-0.554287	0.371015
C	1.159291	-1.701961	-0.590192
C	-1.536648	0.626781	3.055338
C	1.401901	-2.946698	0.047101
C	3.515553	-1.310096	-0.605352
C	1.061213	3.192683	0.902425
C	2.711557	-3.248054	0.298625
C	2.360050	2.405821	0.839386
C	0.524881	-4.913076	0.974833
C	5.782777	-0.785454	-0.668543
H	0.194343	1.922181	-2.174413
H	-3.245117	-0.626990	2.925343
H	0.131575	1.930465	2.961312
H	-1.428103	0.473830	4.120264
H	1.179643	4.097503	0.304111
H	0.854533	3.513912	1.927286
H	2.997118	-4.172740	0.781862
H	2.668002	2.166746	-0.178824
H	-0.459576	-5.349830	1.119876
H	1.005540	-4.793019	1.950963
H	1.127032	-5.596136	0.367621
H	6.073491	-1.700467	-1.184533
H	6.381960	0.045701	-1.028300
H	5.942088	-0.921240	0.400999

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	1.806051
S1	O9	1.442953
S1	N12	1.679948
S1	O8	1.434297
F2	C23	1.343521
F3	C23	1.330192
F4	C23	1.323537
F5	C30	1.357666
F6	C30	1.357584
O7	C19	1.346844
O7	C28	1.406787
O10	C31	1.406028
O10	C26	1.335003
O11	C32	1.420487
O11	C27	1.315010
N12	C21	1.371374
N12	H33	1.009939
N13	C27	1.358958
N13	C24	1.366090
N13	N15	1.342495
N14	C21	1.340513
N14	C24	1.313921
N15	C21	1.317677
N16	C27	1.282014
N16	C29	1.359442
C17	C19	1.405527
C17	C18	1.402767
C18	C20	1.387766
C18	C23	1.521135
C19	C22	1.389551
C20	H34	1.077879
C20	C25	1.381538
C22	H35	1.078802
C22	C25	1.376948
C24	C26	1.419286
C25	H36	1.081316
C26	C29	1.367216
C28	C30	1.519902
C28	H38	1.093730
C28	H37	1.091194
C29	H39	1.081715
C30	H40	1.090295
C31	H41	1.086714
C31	H42	1.094658
C31	H43	1.094469
C32	H45	1.085939
C32	H44	1.089958
C32	H46	1.089834

Total SCF energy

	Value	Units
Total Energy	-2165.58851143	Eh
Nuclear Repulsion	3982.39911635	Eh
Electronic Energy	-6147.98762778	Eh
One Electron Energy	-10906.00346425	Eh
Two Electron Energy	4758.01583647	Eh
Potential Energy	-4323.89079792	Eh
Kinetic Energy	2158.30228649	Eh
Virial Ratio	2.00337591
Dispersion correction	-0.028181436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.93360	-26.21804	2.71557
y	-10.09439	9.56470	-0.52969
z	7.89138	-5.85666	2.03472
μ [Debye]			8.72950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58851143	Eh
Final Single Point Energy	-2165.61669287
Nuclear Repulsion	3982.39911635	Eh
Dispersion correction	-0.028181436	Eh

Report data

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