penoxsulam_CONF3_gas

Title:	penoxsulam_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429751
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_CONF3_gas
S	-1.744922	1.186062	1.554148
F	-4.789427	-1.026149	-1.055348
F	-3.552649	-1.650393	0.565140
F	-4.554205	0.275713	0.617794
F	2.277503	1.276460	-1.668868
F	3.237604	3.245817	-1.602014
O	-0.012736	2.426396	-0.364505
O	-2.049206	2.571864	1.813989
O	-2.437910	0.113823	2.210268
O	0.536094	-3.766864	-0.571711
O	4.543852	-0.359573	0.655586
N	-0.123155	1.028293	1.967918
N	2.364300	-0.906071	0.741751
N	0.189525	-1.079017	0.911649
N	1.982037	0.227518	1.355208
N	3.838228	-2.349550	-0.263731
C	-1.778516	0.899728	-0.228419
C	-2.718665	0.065475	-0.850922
C	-0.814885	1.559451	-1.009262
C	-2.625812	-0.155989	-2.217395
C	0.678186	0.055619	1.426094
C	-0.723056	1.298329	-2.371425
C	-3.899574	-0.586465	-0.151459
C	1.272212	-1.687898	0.468235
C	-1.623624	0.438501	-2.960163
C	1.499832	-2.914618	-0.203932
C	3.619284	-1.243854	0.353441
C	0.991615	3.162070	-1.020464
C	2.803546	-3.179718	-0.526716
C	2.331506	2.447562	-0.982829
C	-0.633844	-3.874940	0.227738
C	5.874001	-0.673452	0.264964
H	0.332525	1.912687	2.143125
H	-3.337866	-0.792368	-2.717851
H	0.044709	1.746925	-2.982383
H	-1.550724	0.235430	-4.019614
H	0.724680	3.429517	-2.046904
H	1.087244	4.094962	-0.462437
H	3.046893	-4.098497	-1.045151
H	2.674328	2.227727	0.028494
H	-1.277232	-3.002082	0.138322
H	-0.391685	-4.023192	1.282562
H	-1.162334	-4.752282	-0.137664
H	5.954875	-0.786444	-0.816025
H	6.480879	0.164445	0.594989
H	6.221747	-1.590993	0.739425

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	O9	1.435417
S1	C17	1.805730
S1	N12	1.681138
S1	O8	1.442412
F2	C23	1.342451
F3	C23	1.328839
F4	C23	1.328022
F5	C30	1.358325
F6	C30	1.357061
O7	C19	1.345640
O7	C28	1.407203
O10	C26	1.338049
O10	C31	1.421110
O11	C27	1.314561
O11	C32	1.421408
N12	H33	1.010195
N12	C21	1.371793
N13	C27	1.356417
N13	C24	1.370664
N13	N15	1.344425
N14	C24	1.318925
N14	C21	1.338223
N15	C21	1.317043
N16	C29	1.352371
N16	C27	1.285069
C17	C19	1.404826
C17	C18	1.402629
C18	C20	1.387414
C18	C23	1.519480
C19	C22	1.390002
C20	H34	1.078172
C20	C25	1.381848
C22	H35	1.078875
C22	C25	1.377294
C24	C26	1.417202
C25	H36	1.081198
C26	C29	1.368991
C28	H38	1.091250
C28	H37	1.093783
C28	C30	1.518962
C29	H39	1.082658
C30	H40	1.090242
C31	H43	1.087451
C31	H42	1.092370
C31	H41	1.088037
C32	H46	1.089918
C32	H44	1.089883
C32	H45	1.085951

Total SCF energy

	Value	Units
Total Energy	-2165.58831878	Eh
Nuclear Repulsion	4011.87254358	Eh
Electronic Energy	-6177.46086236	Eh
One Electron Energy	-10964.40522827	Eh
Two Electron Energy	4786.94436590	Eh
Potential Energy	-4323.88466659	Eh
Kinetic Energy	2158.29634781	Eh
Virial Ratio	2.00337858
Dispersion correction	-0.029783685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.64832	-22.54561	2.10271
y	-6.78810	6.89399	0.10589
z	-5.58479	3.94788	-1.63691
μ [Debye]			6.77859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58831878	Eh
Final Single Point Energy	-2165.61810247
Nuclear Repulsion	4011.87254358	Eh
Dispersion correction	-0.029783685	Eh

Report data

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