penoxsulam_CONF197_gas

Title:	penoxsulam_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429771
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_CONF197_gas
S	-1.415718	1.600411	-1.328326
F	-1.956642	-1.936653	-0.796104
F	-3.978509	-2.015914	-0.113328
F	-3.465844	-0.676868	-1.689900
F	0.712797	2.131335	3.699819
F	2.486840	3.020598	2.780812
O	-0.790270	2.904431	1.358846
O	-2.625198	1.902551	-2.051345
O	-0.370292	2.580726	-1.215850
O	2.914271	-0.266975	1.577666
O	2.637622	-3.444028	-2.767674
N	-0.778395	0.260936	-2.089687
N	1.892972	-1.730756	-1.511403
N	0.933685	-0.052944	-0.494341
N	0.872163	-1.390464	-2.320300
N	3.721179	-2.933003	-0.803559
C	-1.883573	1.002533	0.316352
C	-2.708790	-0.129263	0.511106
C	-1.565232	1.801260	1.427229
C	-3.208932	-0.402313	1.773888
C	0.344379	-0.388650	-1.653052
C	-2.114922	1.512797	2.675095
C	-3.028553	-1.176856	-0.538051
C	1.920742	-0.914181	-0.420393
C	-2.937970	0.429354	2.846816
C	2.937119	-1.113770	0.545155
C	2.800134	-2.733959	-1.675583
C	0.621225	2.728559	1.405062
C	3.804366	-2.139565	0.297398
C	1.127259	3.055188	2.791257
C	3.902828	-0.407752	2.569136
C	3.538332	-4.524315	-2.967599
H	-1.258340	-0.075355	-2.911538
H	-3.830995	-1.267738	1.936238
H	-1.883923	2.169043	3.501313
H	-3.360984	0.212314	3.817856
H	0.924057	1.721532	1.110843
H	1.060315	3.431832	0.698011
H	4.613773	-2.378173	0.974553
H	0.808298	4.039273	3.144271
H	4.909581	-0.276366	2.160767
H	3.846693	-1.381982	3.064377
H	3.713457	0.373553	3.299732
H	3.241413	-4.981837	-3.906623
H	4.569356	-4.177146	-3.034724
H	3.467712	-5.254892	-2.161587

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	1.437562
S1	O8	1.441141
S1	C17	1.811439
S1	N12	1.667347
F2	C23	1.338983
F3	C23	1.336721
F4	C23	1.329649
F5	C30	1.360429
F6	C30	1.360061
O7	C28	1.423160
O7	C19	1.349899
O10	C26	1.335538
O10	C31	1.407152
O11	C27	1.312734
O11	C32	1.420658
N12	H33	1.009395
N12	C21	1.368661
N13	N15	1.346166
N13	C27	1.362466
N13	C24	1.363037
N14	C24	1.312051
N14	C21	1.342606
N15	C21	1.314309
N16	C27	1.283888
N16	C29	1.359621
C17	C19	1.404761
C17	C18	1.414169
C18	C23	1.516717
C18	C20	1.385394
C19	C22	1.393750
C20	C25	1.384292
C20	H34	1.078091
C22	C25	1.371403
C22	H35	1.080118
C24	C26	1.416030
C25	H36	1.081187
C26	C29	1.365927
C28	H38	1.089639
C28	H37	1.091959
C28	C30	1.511388
C29	H39	1.081948
C30	H40	1.093059
C31	H41	1.094340
C31	H43	1.086310
C31	H42	1.094321
C32	H46	1.090131
C32	H45	1.089974
C32	H44	1.085934

Total SCF energy

	Value	Units
Total Energy	-2165.58714099	Eh
Nuclear Repulsion	3936.47233764	Eh
Electronic Energy	-6102.05947863	Eh
One Electron Energy	-10814.39395537	Eh
Two Electron Energy	4712.33447674	Eh
Potential Energy	-4323.86518771	Eh
Kinetic Energy	2158.27804672	Eh
Virial Ratio	2.00338654
Dispersion correction	-0.027776939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.99790	-23.64515	1.35274
y	-7.68135	6.19663	-1.48472
z	7.12858	-5.66541	1.46317
μ [Debye]			6.31634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58714099	Eh
Final Single Point Energy	-2165.61491793
Nuclear Repulsion	3936.47233764	Eh
Dispersion correction	-0.027776939	Eh

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