penoxsulam_CONF67_water

Title:	penoxsulam_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429691
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_CONF67_water
S	-1.627593	1.350805	-1.325040
F	-3.670273	-1.456940	-0.714873
F	-4.836402	-0.969628	1.002363
F	-4.517843	0.527410	-0.482078
F	1.663812	4.341901	-0.071560
F	3.386804	3.590899	1.054544
O	0.146151	2.225966	0.716880
O	-2.417484	0.450340	-2.133549
O	-1.856106	2.779100	-1.422567
O	0.247582	-4.040353	-0.160274
O	4.492754	-0.733999	-0.661784
N	-0.035198	1.134503	-1.787852
N	2.292076	-1.117207	-0.829492
N	0.123930	-1.146127	-1.115212
N	1.993373	0.126375	-1.238564
N	3.665484	-2.818970	-0.116323
C	-1.708112	0.840406	0.389221
C	-2.687626	-0.024813	0.908275
C	-0.703600	1.334953	1.236560
C	-2.575021	-0.459344	2.218472
C	0.692237	0.035508	-1.381210
C	-0.614553	0.888578	2.552027
C	-3.920578	-0.480561	0.158846
C	1.158971	-1.872310	-0.740634
C	-1.534166	-0.020781	3.022360
C	1.298934	-3.201161	-0.281231
C	3.523237	-1.603241	-0.518452
C	1.347375	2.532432	1.405406
C	2.568485	-3.603236	0.015066
C	2.251632	3.212739	0.407236
C	-0.820811	-3.590750	0.676961
C	5.819365	-1.153932	-0.330933
H	0.492591	2.002368	-1.810294
H	-3.303405	-1.133373	2.641958
H	0.161844	1.252047	3.210512
H	-1.461060	-0.377066	4.040286
H	1.151825	3.190503	2.257316
H	1.842748	1.625954	1.762093
H	2.745094	-4.610012	0.372299
H	2.523062	2.577893	-0.435834
H	-1.485136	-2.908654	0.148311
H	-0.444771	-3.103947	1.578825
H	-1.383944	-4.475983	0.964721
H	5.890156	-1.446241	0.715746
H	6.142543	-1.977004	-0.966376
H	6.450011	-0.288420	-0.508924

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	C17	1.790442
S1	O9	1.449744
S1	N12	1.672335
S1	O8	1.445148
F2	C23	1.333924
F3	C23	1.337700
F4	C23	1.335483
F5	C30	1.360068
F6	C30	1.360378
O7	C19	1.336431
O7	C28	1.418072
O10	C26	1.350635
O10	C31	1.429884
O11	C32	1.430281
O11	C27	1.309996
N12	H33	1.015999
N12	C21	1.379242
N13	C27	1.359681
N13	C24	1.364552
N13	N15	1.342781
N14	C24	1.318696
N14	C21	1.337905
N15	C21	1.312082
N16	C29	1.354896
N16	C27	1.288386
C17	C18	1.406225
C17	C19	1.404138
C18	C23	1.513116
C18	C20	1.384960
C19	C22	1.391989
C20	H34	1.078980
C20	C25	1.386345
C22	H35	1.080974
C22	C25	1.376167
C24	C26	1.412971
C25	H36	1.080952
C26	C29	1.364264
C28	C30	1.508921
C28	H38	1.092851
C28	H37	1.094097
C29	H39	1.082776
C30	H40	1.089711
C31	H43	1.087916
C31	H41	1.089061
C31	H42	1.091669
C32	H46	1.085590
C32	H44	1.089033
C32	H45	1.088889

Solvation input


CPCM Dielectric	-0.06433996Eh
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	-2165.62093888	Eh
Nuclear Repulsion	3961.45530636	Eh
Electronic Energy	-6127.07624523	Eh
One Electron Energy	-10863.10838379	Eh
Two Electron Energy	4736.03213856	Eh
Potential Energy	-4323.84722804	Eh
Kinetic Energy	2158.22628916	Eh
Virial Ratio	2.00342626
Dispersion correction	-0.029371448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.83874	-22.13640	3.70235
y	-15.06014	13.52561	-1.53453
z	12.79908	-8.39745	4.40162
μ [Debye]			15.13095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62093888	Eh
Final Single Point Energy	-2165.65031033
CPCM Dielectric	-0.06433996	Eh
Nuclear Repulsion	3961.45530636	Eh
Dispersion correction	-0.029371448	Eh

Report data

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