penoxsulam_CONF87_gas

Title:	penoxsulam_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429729
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_CONF87_gas
S	-0.862481	0.863170	1.834274
F	-4.571788	-1.489590	0.402868
F	-2.655369	-2.047226	1.144752
F	-3.771741	-0.439709	2.079754
F	2.012467	3.789943	0.163099
F	1.455452	5.581545	-0.965981
O	-0.502549	2.774098	-0.202873
O	-0.973422	2.140156	2.494515
O	-1.148066	-0.368655	2.517453
O	0.198362	-3.343890	-2.269915
O	4.783400	-2.031680	0.272994
N	0.707822	0.790052	1.290441
N	2.591190	-1.660066	-0.088923
N	0.497256	-1.040644	-0.198581
N	2.505197	-0.615187	0.750488
N	3.632839	-3.382054	-1.193253
C	-1.798546	0.906059	0.297607
C	-2.825416	0.016038	-0.034146
C	-1.418291	1.895695	-0.622074
C	-3.386482	0.080533	-1.304929
C	1.237064	-0.292813	0.632504
C	-1.973700	1.929105	-1.894449
C	-3.436766	-0.996385	0.921677
C	1.367462	-1.920293	-0.654657
C	-2.945210	1.008918	-2.229255
C	1.290842	-2.990272	-1.582695
C	3.696245	-2.401255	-0.365436
C	0.005947	3.758770	-1.060669
C	2.457869	-3.674396	-1.794244
C	0.968005	4.565390	-0.216508
C	-1.070735	-2.815730	-1.926626
C	5.954050	-2.798903	0.029526
H	1.314332	1.552395	1.553945
H	-4.181277	-0.592060	-1.585182
H	-1.661810	2.666244	-2.621320
H	-3.383758	1.029793	-3.217554
H	0.530997	3.324650	-1.920392
H	-0.783692	4.422106	-1.431691
H	2.469269	-4.504318	-2.489450
H	0.497776	4.974780	0.680104
H	-1.783688	-3.338156	-2.560628
H	-1.137861	-1.744685	-2.118557
H	-1.324590	-2.996708	-0.882712
H	5.813011	-3.841977	0.313201
H	6.245953	-2.760182	-1.020077
H	6.729190	-2.351709	0.644661

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	O8	1.441846
S1	C17	1.799834
S1	O9	1.437249
S1	N12	1.663416
F2	C23	1.341897
F3	C23	1.328386
F4	C23	1.327870
F5	C30	1.355109
F6	C30	1.353472
O7	C28	1.401414
O7	C19	1.336377
O10	C26	1.338219
O10	C31	1.416830
O11	C27	1.313805
O11	C32	1.420679
N12	C21	1.373162
N12	H33	1.009186
N13	N15	1.343048
N13	C24	1.373056
N13	C27	1.359032
N14	C21	1.340623
N14	C24	1.318729
N15	C21	1.313776
N16	C29	1.351743
N16	C27	1.285017
C17	C19	1.403491
C17	C18	1.398806
C18	C20	1.390627
C18	C23	1.520640
C19	C22	1.388717
C20	C25	1.382389
C20	H34	1.078250
C22	H35	1.081199
C22	C25	1.379373
C24	C26	1.418443
C25	H36	1.081432
C26	C29	1.369208
C28	H38	1.095993
C28	C30	1.512878
C28	H37	1.096933
C29	H39	1.082687
C30	H40	1.092075
C31	H43	1.089473
C31	H42	1.090175
C31	H41	1.087745
C32	H44	1.090122
C32	H46	1.085917
C32	H45	1.090125

Total SCF energy

	Value	Units
Total Energy	-2165.58789829	Eh
Nuclear Repulsion	3892.91526794	Eh
Electronic Energy	-6058.50316622	Eh
One Electron Energy	-10726.60866070	Eh
Two Electron Energy	4668.10549448	Eh
Potential Energy	-4323.89383820	Eh
Kinetic Energy	2158.30593992	Eh
Virial Ratio	2.00337392
Dispersion correction	-0.027524004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.98238	-15.57318	0.40920
y	-8.70760	9.20129	0.49369
z	-18.37080	15.85299	-2.51781
μ [Debye]			6.60405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58789829	Eh
Final Single Point Energy	-2165.61542229
Nuclear Repulsion	3892.91526794	Eh
Dispersion correction	-0.027524004	Eh

Report data

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