penoxsulam_CONF83_gas

Title:	penoxsulam_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429731
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_CONF83_gas
S	-1.848573	1.218457	-1.475156
F	-4.771777	-0.990729	1.278548
F	-4.630130	0.279672	-0.427320
F	-3.558346	-1.609376	-0.361175
F	3.295318	3.137218	1.478323
F	2.217786	1.233295	1.576856
O	-0.033635	2.487745	0.346108
O	-2.571096	0.143319	-2.091368
O	-2.154524	2.603222	-1.741037
O	0.375069	-3.635109	0.430468
O	4.477893	-0.463962	-1.048983
N	-0.247441	1.048229	-1.950434
N	2.283627	-0.931411	-0.913225
N	0.099235	-1.061296	-0.901753
N	1.878793	0.207528	-1.498869
N	3.799313	-2.431212	-0.062711
C	-1.816226	0.969419	0.312561
C	-2.741919	0.161172	0.989215
C	-0.830988	1.655494	1.043239
C	-2.624707	0.006035	2.363166
C	0.569446	0.062095	-1.461935
C	-0.716822	1.459982	2.414274
C	-3.921416	-0.545603	0.338317
C	1.202330	-1.683914	-0.552339
C	-1.611809	0.636286	3.059922
C	1.452616	-2.920619	0.097291
C	3.560224	-1.318184	-0.652572
C	1.032666	3.187174	0.940681
C	2.766677	-3.232749	0.309779
C	2.327717	2.394917	0.881836
C	0.584448	-4.855204	1.096356
C	5.830894	-0.837532	-0.828034
H	0.206689	1.925688	-2.159039
H	-3.324017	-0.609965	2.904862
H	0.060696	1.936438	2.990872
H	-1.523552	0.488446	4.127423
H	1.158184	4.095196	0.348830
H	0.819938	3.502581	1.966021
H	3.058621	-4.152796	0.798145
H	2.634575	2.149377	-0.135519
H	1.153455	-5.562920	0.485483
H	-0.399780	-5.273400	1.290280
H	1.103758	-4.716900	2.050169
H	6.076998	-1.763162	-1.348450
H	6.428273	-0.022411	-1.225519
H	6.040661	-0.967177	0.233578

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	1.805270
S1	O9	1.442870
S1	N12	1.678836
S1	O8	1.434461
F2	C23	1.343609
F3	C23	1.330246
F4	C23	1.323904
F5	C30	1.357593
F6	C30	1.358125
O7	C19	1.346999
O7	C28	1.407024
O10	C31	1.405659
O10	C26	1.335144
O11	C32	1.420910
O11	C27	1.314897
N12	H33	1.009794
N12	C21	1.370546
N13	C27	1.359130
N13	C24	1.365907
N13	N15	1.343150
N14	C21	1.340489
N14	C24	1.313987
N15	C21	1.317917
N16	C27	1.282159
N16	C29	1.359245
C17	C19	1.405448
C17	C18	1.402865
C18	C20	1.387641
C18	C23	1.521319
C19	C22	1.389603
C20	H34	1.077926
C20	C25	1.381538
C22	H35	1.078893
C22	C25	1.377076
C24	C26	1.419190
C25	H36	1.081298
C26	C29	1.367235
C28	C30	1.519306
C28	H38	1.093644
C28	H37	1.091122
C29	H39	1.081767
C30	H40	1.090625
C31	H43	1.094792
C31	H41	1.094439
C31	H42	1.086830
C32	H45	1.085946
C32	H44	1.090042
C32	H46	1.089876

Total SCF energy

	Value	Units
Total Energy	-2165.58858913	Eh
Nuclear Repulsion	3975.45381106	Eh
Electronic Energy	-6141.04240019	Eh
One Electron Energy	-10892.11535904	Eh
Two Electron Energy	4751.07295885	Eh
Potential Energy	-4323.88276754	Eh
Kinetic Energy	2158.29417841	Eh
Virial Ratio	2.00337971
Dispersion correction	-0.028007800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.13409	-26.44455	2.68954
y	-10.07446	9.56237	-0.51209
z	7.93967	-5.89478	2.04489
μ [Debye]			8.68591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58858913	Eh
Final Single Point Energy	-2165.61659693
Nuclear Repulsion	3975.45381106	Eh
Dispersion correction	-0.028007800	Eh

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