penoxsulam_CONF88_gas

Title:	penoxsulam_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429728
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_CONF88_gas
S	-1.277236	1.247409	-1.137089
F	-4.568851	-1.373390	0.745723
F	-4.166251	0.014889	-0.824775
F	-2.950650	-1.767784	-0.584475
F	1.940764	5.305456	1.820140
F	1.925126	3.945723	0.102827
O	-0.301608	2.712195	1.065469
O	-1.768386	0.166327	-1.948015
O	-1.532779	2.626830	-1.468170
O	0.677439	-3.842431	1.192727
O	4.370865	-1.809568	-2.186260
N	0.381139	1.105058	-1.069251
N	2.419295	-1.597336	-1.084320
N	0.515809	-1.072775	-0.145229
N	2.154406	-0.358862	-1.533184
N	3.622076	-3.544886	-0.875996
C	-1.742296	0.950681	0.576048
C	-2.669565	-0.010221	0.992883
C	-1.075706	1.728698	1.535103
C	-2.832741	-0.244303	2.353124
C	1.013532	-0.106539	-0.933588
C	-1.230170	1.461601	2.889331
C	-3.578070	-0.786845	0.055654
C	1.415566	-2.027873	-0.253717
C	-2.098139	0.465027	3.285383
C	1.543027	-3.323041	0.310707
C	3.501427	-2.366311	-1.375488
C	0.503858	3.475846	1.920600
C	2.660654	-4.021615	-0.051443
C	1.146002	4.529340	1.044020
C	-0.707482	-3.595682	0.997636
C	5.502952	-2.592473	-2.539708
H	0.915468	1.911844	-1.356580
H	-3.541865	-0.979529	2.699267
H	-0.687814	2.025563	3.635580
H	-2.222775	0.252837	4.338346
H	-0.086060	3.979441	2.694647
H	1.274330	2.867634	2.409179
H	2.820304	-5.016722	0.344185
H	0.411299	5.159995	0.538698
H	-1.014361	-3.800670	-0.030094
H	-0.975341	-2.570055	1.246134
H	-1.230421	-4.278697	1.663559
H	6.088608	-1.971421	-3.210833
H	6.096499	-2.853795	-1.663689
H	5.208583	-3.510695	-3.047941

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	1.437904
S1	N12	1.665855
S1	O9	1.441430
S1	C17	1.799769
F2	C23	1.342340
F3	C23	1.328115
F4	C23	1.328782
F5	C30	1.355125
F6	C30	1.354063
O7	C19	1.336806
O7	C28	1.401138
O10	C26	1.340510
O10	C31	1.420194
O11	C32	1.421086
O11	C27	1.312721
N12	C21	1.373424
N12	H33	1.009440
N13	N15	1.343675
N13	C27	1.359085
N13	C24	1.372128
N14	C21	1.342703
N14	C24	1.316641
N15	C21	1.313307
N16	C29	1.353326
N16	C27	1.285724
C17	C19	1.403367
C17	C18	1.398897
C18	C20	1.389848
C18	C23	1.518856
C19	C22	1.388932
C20	H34	1.078531
C20	C25	1.382713
C22	H35	1.081245
C22	C25	1.379633
C24	C26	1.418549
C25	H36	1.081337
C26	C29	1.366839
C28	H38	1.096475
C28	C30	1.513470
C28	H37	1.095792
C29	H39	1.082704
C30	H40	1.092183
C31	H43	1.087855
C31	H42	1.088766
C31	H41	1.091982
C32	H44	1.085867
C32	H45	1.089953
C32	H46	1.089993

Total SCF energy

	Value	Units
Total Energy	-2165.58899787	Eh
Nuclear Repulsion	3880.88103227	Eh
Electronic Energy	-6046.47003014	Eh
One Electron Energy	-10702.76877315	Eh
Two Electron Energy	4656.29874301	Eh
Potential Energy	-4323.89068122	Eh
Kinetic Energy	2158.30168335	Eh
Virial Ratio	2.00337641
Dispersion correction	-0.026957370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.77354	-18.64958	1.12395
y	-13.82335	13.63327	-0.19008
z	8.27195	-6.14982	2.12213
μ [Debye]			6.12297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58899787	Eh
Final Single Point Energy	-2165.61595524
Nuclear Repulsion	3880.88103227	Eh
Dispersion correction	-0.026957370	Eh

Report data

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