penoxsulam_CONF247_gas

Title:	penoxsulam_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429761
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_CONF247_gas
S	-1.326868	0.658665	1.697886
F	-4.844335	1.016674	1.575192
F	-5.506766	-0.111190	-0.110439
F	-3.982591	-0.930583	1.134846
F	2.926497	1.540352	-1.036297
F	2.956416	3.510422	-0.083786
O	0.205300	1.381872	-0.706358
O	-0.208861	1.539510	1.911883
O	-2.408164	0.613459	2.643977
O	1.477453	-3.304760	-2.763090
O	4.250932	-0.416880	0.865569
N	-0.739624	-0.902620	1.600939
N	2.307517	-1.293958	0.153530
N	0.271936	-1.952510	-0.281539
N	1.576259	-0.791375	1.156072
N	4.222888	-1.678792	-1.057055
C	-2.012732	0.986210	0.049481
C	-3.374940	0.857404	-0.279374
C	-1.121583	1.427842	-0.934368
C	-3.814404	1.293105	-1.520888
C	0.375000	-1.204442	0.830179
C	-1.584114	1.854746	-2.173458
C	-4.423560	0.215801	0.607563
C	1.516474	-2.007503	-0.708703
C	-2.930260	1.811091	-2.453083
C	2.146631	-2.617202	-1.823249
C	3.644571	-1.136936	-0.046268
C	0.883157	2.622003	-0.636496
C	3.492800	-2.414495	-1.928788
C	2.279439	2.334701	-0.140411
C	0.540661	-4.273321	-2.317433
C	5.634463	-0.160616	0.662160
H	-1.486255	-1.582302	1.516206
H	-4.857397	1.214276	-1.785139
H	-0.874685	2.189118	-2.919085
H	-3.297633	2.142187	-3.414564
H	0.937384	3.104730	-1.619524
H	0.388742	3.302840	0.060533
H	4.035115	-2.844122	-2.761670
H	2.299617	1.851858	0.836420
H	0.989882	-4.965830	-1.599880
H	0.239197	-4.833707	-3.199483
H	-0.338280	-3.815113	-1.864173
H	6.212827	-1.084080	0.656405
H	5.802856	0.368112	-0.275544
H	5.940695	0.461949	1.497409

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	N12	1.670888
S1	O9	1.437474
S1	C17	1.815195
S1	O8	1.439313
F2	C23	1.324672
F3	C23	1.340069
F4	C23	1.336666
F5	C30	1.360987
F6	C30	1.357875
O7	C19	1.347116
O7	C28	1.415025
O10	C26	1.343070
O10	C31	1.419260
O11	C32	1.421691
O11	C27	1.310573
N12	C21	1.388364
N12	H33	1.013215
N13	N15	1.338812
N13	C27	1.360988
N13	C24	1.370526
N14	C21	1.343929
N14	C24	1.316954
N15	C21	1.311432
N16	C27	1.284425
N16	C29	1.354329
C17	C18	1.407248
C17	C19	1.398980
C18	C20	1.387199
C18	C23	1.515888
C19	C22	1.389794
C20	C25	1.385283
C20	H34	1.078831
C22	C25	1.375574
C22	H35	1.082152
C24	C26	1.418113
C25	H36	1.081218
C26	C29	1.365430
C28	H38	1.092627
C28	C30	1.509386
C28	H37	1.096499
C29	H39	1.082764
C30	H40	1.089836
C31	H41	1.093732
C31	H43	1.089925
C31	H42	1.087624
C32	H46	1.085820
C32	H45	1.089586
C32	H44	1.089644

Total SCF energy

	Value	Units
Total Energy	-2165.58828109	Eh
Nuclear Repulsion	3953.00710124	Eh
Electronic Energy	-6118.59538233	Eh
One Electron Energy	-10846.95079481	Eh
Two Electron Energy	4728.35541248	Eh
Potential Energy	-4323.88548445	Eh
Kinetic Energy	2158.29720336	Eh
Virial Ratio	2.00337816
Dispersion correction	-0.028896975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.17343	-22.71654	0.45690
y	-9.12981	8.76333	-0.36648
z	-14.74795	12.74389	-2.00406
μ [Debye]			5.30700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58828109	Eh
Final Single Point Energy	-2165.61717806
Nuclear Repulsion	3953.00710124	Eh
Dispersion correction	-0.028896975	Eh

Report data

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