penoxsulam_CONF80_water

Title:	penoxsulam_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429689
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_CONF80_water
S	-1.666611	1.435568	1.397540
F	-4.902432	-0.978816	-0.765192
F	-3.645611	-1.446969	0.890885
F	-4.546640	0.519295	0.708750
F	2.126956	1.165501	-1.625683
F	3.135911	3.088126	-1.921409
O	-0.194202	2.548790	-0.740225
O	-1.977202	2.841238	1.567021
O	-2.330364	0.451090	2.221574
O	0.313778	-3.700234	0.080526
O	4.557857	-0.436973	0.728370
N	-0.041226	1.311425	1.738555
N	2.365244	-0.888648	0.872183
N	0.185072	-0.957857	1.028853
N	2.024825	0.334340	1.307607
N	3.781671	-2.513133	0.078070
C	-1.838841	0.962606	-0.316724
C	-2.779178	0.022584	-0.774323
C	-0.930542	1.538022	-1.219881
C	-2.699926	-0.422082	-2.081976
C	0.718600	0.222965	1.361224
C	-0.851421	1.054428	-2.523326
C	-3.957850	-0.473334	0.035436
C	1.255519	-1.652696	0.701616
C	-1.719365	0.067662	-2.932182
C	1.429620	-2.969500	0.214635
C	3.610583	-1.325798	0.537027
C	0.851679	3.153969	-1.480518
C	2.710932	-3.336727	-0.082096
C	2.165454	2.460374	-1.203231
C	0.457414	-4.999488	-0.471736
C	5.890950	-0.807346	0.368957
H	0.451316	2.199317	1.727032
H	-3.400958	-1.147502	-2.465272
H	-0.133987	1.444855	-3.229272
H	-1.655305	-0.311219	-3.942607
H	0.643659	3.196934	-2.551404
H	0.916441	4.177847	-1.113852
H	2.942017	-4.317668	-0.474039
H	2.445254	2.467357	-0.150695
H	0.877124	-4.961778	-1.479867
H	-0.540753	-5.426326	-0.519023
H	1.086592	-5.636021	0.154793
H	6.504679	0.059218	0.594833
H	6.235868	-1.659641	0.952751
H	5.962500	-1.036502	-0.693484

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	1.665407
S1	O8	1.449517
S1	O9	1.445267
S1	C17	1.786633
F2	C23	1.337442
F3	C23	1.333136
F4	C23	1.336165
F5	C30	1.362587
F6	C30	1.360749
O7	C19	1.339372
O7	C28	1.417089
O10	C31	1.419044
O10	C26	1.340545
O11	C32	1.429507
O11	C27	1.312993
N12	H33	1.015422
N12	C21	1.380022
N13	C27	1.361726
N13	C24	1.358069
N13	N15	1.342080
N14	C24	1.317476
N14	C21	1.337708
N15	C21	1.312061
N16	C29	1.360310
N16	C27	1.284398
C17	C19	1.404209
C17	C18	1.406155
C18	C20	1.383461
C18	C23	1.513576
C19	C22	1.392513
C20	C25	1.387155
C20	H34	1.079164
C22	C25	1.376298
C22	H35	1.079585
C24	C26	1.414721
C25	H36	1.081024
C26	C29	1.365528
C28	H37	1.091749
C28	H38	1.089479
C28	C30	1.511280
C29	H39	1.081326
C30	H40	1.089114
C31	H42	1.086630
C31	H43	1.092510
C31	H41	1.092660
C32	H44	1.085641
C32	H45	1.089124
C32	H46	1.089226

Solvation input


CPCM Dielectric	-0.06517562Eh
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	-2165.62290747	Eh
Nuclear Repulsion	3971.35319345	Eh
Electronic Energy	-6136.97610093	Eh
One Electron Energy	-10885.38229921	Eh
Two Electron Energy	4748.40619829	Eh
Potential Energy	-4323.86322145	Eh
Kinetic Energy	2158.24031397	Eh
Virial Ratio	2.00342065
Dispersion correction	-0.027937539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.40721	-24.61966	3.78755
y	-12.31513	11.42794	-0.88719
z	-9.70282	5.89017	-3.81266
μ [Debye]			13.84497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62290747	Eh
Final Single Point Energy	-2165.65084501
CPCM Dielectric	-0.06517562	Eh
Nuclear Repulsion	3971.35319345	Eh
Dispersion correction	-0.027937539	Eh

Report data

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