penoxsulam_CONF82_water

Title:	penoxsulam_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429687
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_CONF82_water
S	-1.626247	1.385782	1.392583
F	-4.867143	-1.000834	-0.795120
F	-3.556778	-1.500171	0.808576
F	-4.508197	0.447409	0.727274
F	2.044870	1.349689	-1.710326
F	3.038813	3.292994	-1.898255
O	-0.275859	2.668818	-0.722604
O	-1.956579	2.772977	1.649105
O	-2.243282	0.344193	2.181624
O	0.327804	-3.749056	0.057309
O	4.610316	-0.545977	0.748162
N	0.011620	1.276686	1.665183
N	2.404480	-0.949532	0.826366
N	0.222300	-0.990539	0.950763
N	2.072869	0.283100	1.241576
N	3.815780	-2.626345	0.137505
C	-1.846286	1.002417	-0.337951
C	-2.772767	0.060016	-0.816983
C	-0.987456	1.656532	-1.234546
C	-2.721096	-0.311308	-2.148467
C	0.764640	0.186051	1.283467
C	-0.933948	1.247324	-2.564169
C	-3.914305	-0.503427	0.000488
C	1.288238	-1.703454	0.652215
C	-1.782962	0.255050	-2.999230
C	1.452620	-3.034883	0.204240
C	3.651926	-1.421602	0.551613
C	0.758037	3.316961	-1.441806
C	2.735902	-3.435068	-0.035342
C	2.077027	2.617252	-1.212318
C	0.465823	-5.075247	-0.427458
C	5.951766	-0.972658	0.500575
H	0.500418	2.166458	1.662321
H	-3.412515	-1.036004	-2.550067
H	-0.253520	1.701173	-3.268844
H	-1.740020	-0.065674	-4.030485
H	0.539066	3.411592	-2.507153
H	0.819749	4.321512	-1.024494
H	2.961698	-4.432668	-0.386122
H	2.362878	2.564178	-0.161966
H	0.925120	-5.093657	-1.418723
H	-0.538308	-5.485072	-0.494795
H	1.056990	-5.692587	0.252940
H	6.229206	-1.799458	1.153041
H	6.088023	-1.264705	-0.539844
H	6.576285	-0.112229	0.720310

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	1.663977
S1	O8	1.448873
S1	O9	1.445069
S1	C17	1.786095
F2	C23	1.337276
F3	C23	1.332040
F4	C23	1.336044
F5	C30	1.362264
F6	C30	1.360944
O7	C19	1.339096
O7	C28	1.416433
O10	C31	1.418743
O10	C26	1.340464
O11	C27	1.312959
O11	C32	1.429281
N12	H33	1.015197
N12	C21	1.379214
N13	N15	1.342292
N13	C27	1.361786
N13	C24	1.358206
N14	C24	1.316663
N14	C21	1.337606
N15	C21	1.312492
N16	C29	1.360164
N16	C27	1.284422
C17	C19	1.403331
C17	C18	1.405688
C18	C20	1.383257
C18	C23	1.512890
C19	C22	1.392197
C20	C25	1.387319
C20	H34	1.079133
C22	C25	1.376485
C22	H35	1.079596
C24	C26	1.414357
C25	H36	1.080831
C26	C29	1.365416
C28	H37	1.091727
C28	H38	1.089532
C28	C30	1.510626
C29	H39	1.081312
C30	H40	1.089847
C31	H42	1.086632
C31	H41	1.092657
C31	H43	1.092487
C32	H44	1.089166
C32	H45	1.089187
C32	H46	1.085654

Solvation input


CPCM Dielectric	-0.06625061Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2165.62346083	Eh
Nuclear Repulsion	3952.15540127	Eh
Electronic Energy	-6117.77886210	Eh
One Electron Energy	-10847.11219342	Eh
Two Electron Energy	4729.33333133	Eh
Potential Energy	-4323.87715078	Eh
Kinetic Energy	2158.25368995	Eh
Virial Ratio	2.00341469
Dispersion correction	-0.027350741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.15286	-24.48022	3.67264
y	-12.42210	11.67464	-0.74746
z	-8.88689	5.19166	-3.69523
μ [Debye]			13.37811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62346083	Eh
Final Single Point Energy	-2165.65081157
CPCM Dielectric	-0.06625061	Eh
Nuclear Repulsion	3952.15540127	Eh
Dispersion correction	-0.027350741	Eh

Report data

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