penoxsulam_CONF4_gas

Title:	penoxsulam_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429749
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_CONF4_gas
S	-1.759385	1.217555	1.506129
F	-4.765169	-1.054731	-1.103242
F	-3.534495	-1.645555	0.534721
F	-4.561004	0.266837	0.557862
F	2.283629	1.275962	-1.678118
F	3.253813	3.239825	-1.605524
O	-0.018950	2.444981	-0.410253
O	-2.063649	2.606659	1.747621
O	-2.458742	0.154551	2.170233
O	0.501365	-3.786176	-0.471541
O	4.527431	-0.359958	0.639174
N	-0.139688	1.063591	1.934531
N	2.346681	-0.899575	0.751039
N	0.171945	-1.068462	0.929523
N	1.965347	0.249299	1.336587
N	3.813917	-2.370504	-0.226009
C	-1.778221	0.910224	-0.273022
C	-2.708729	0.063777	-0.894095
C	-0.812212	1.568157	-1.052795
C	-2.604997	-0.168145	-2.258142
C	0.661614	0.079343	1.414517
C	-0.709838	1.296218	-2.412076
C	-3.888121	-0.594613	-0.196826
C	1.253687	-1.687632	0.501093
C	-1.601732	0.426516	-2.999329
C	1.477016	-2.932862	-0.136754
C	3.599251	-1.249069	0.364258
C	0.995570	3.170194	-1.062495
C	2.777527	-3.207967	-0.460468
C	2.331758	2.450804	-0.997794
C	-0.586933	-3.958408	0.427707
C	5.856252	-0.690822	0.257688
H	0.316373	1.950826	2.093455
H	-3.308223	-0.814673	-2.757883
H	0.059246	1.744164	-3.021797
H	-1.520797	0.215431	-4.056658
H	0.742711	3.425219	-2.095604
H	1.086015	4.109972	-0.515179
H	3.018323	-4.139808	-0.956350
H	2.654807	2.235294	0.020926
H	-1.145653	-4.815008	0.058289
H	-1.238905	-3.087557	0.459615
H	-0.239716	-4.175573	1.440884
H	6.467588	0.151765	0.566799
H	6.198439	-1.597975	0.755621
H	5.937404	-0.831790	-0.819963

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	1.435309
S1	C17	1.805598
S1	N12	1.682454
S1	O8	1.442396
F2	C23	1.342577
F3	C23	1.328417
F4	C23	1.328315
F5	C30	1.358459
F6	C30	1.357231
O7	C19	1.345714
O7	C28	1.407339
O10	C26	1.338702
O10	C31	1.422218
O11	C27	1.314388
O11	C32	1.421537
N12	H33	1.010166
N12	C21	1.371584
N13	C27	1.356716
N13	C24	1.370453
N13	N15	1.344691
N14	C24	1.317987
N14	C21	1.338825
N15	C21	1.317072
N16	C29	1.352930
N16	C27	1.285346
C17	C19	1.405025
C17	C18	1.402872
C18	C20	1.387506
C18	C23	1.520075
C19	C22	1.389991
C20	H34	1.078085
C20	C25	1.381854
C22	H35	1.078845
C22	C25	1.377216
C24	C26	1.416800
C25	H36	1.081227
C26	C29	1.368138
C28	H38	1.091292
C28	H37	1.093750
C28	C30	1.518916
C29	H39	1.082686
C30	H40	1.090227
C31	H41	1.087383
C31	H43	1.092817
C31	H42	1.088332
C32	H45	1.089934
C32	H46	1.089857
C32	H44	1.085925

Total SCF energy

	Value	Units
Total Energy	-2165.58866272	Eh
Nuclear Repulsion	4008.95010870	Eh
Electronic Energy	-6174.53877142	Eh
One Electron Energy	-10958.62200630	Eh
Two Electron Energy	4784.08323488	Eh
Potential Energy	-4323.88064744	Eh
Kinetic Energy	2158.29198472	Eh
Virial Ratio	2.00338077
Dispersion correction	-0.029593149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.79439	-22.63665	2.15775
y	-7.12589	7.18303	0.05713
z	-4.91533	3.32947	-1.58586
μ [Debye]			6.80807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58866272	Eh
Final Single Point Energy	-2165.61825587
Nuclear Repulsion	4008.9501087	Eh
Dispersion correction	-0.029593149	Eh

Report data

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