penoxsulam_CONF166_octanol

Title:	penoxsulam_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429719
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_CONF166_octanol
S	-1.563369	1.211281	-1.105024
F	-4.722935	-1.156675	1.294937
F	-4.483655	0.132570	-0.383494
F	-3.287215	-1.671902	-0.191853
F	2.257493	5.164785	1.277452
F	2.214613	3.525480	-0.169914
O	-0.184153	2.660464	0.862775
O	-2.259987	0.173775	-1.825707
O	-1.779893	2.600128	-1.452290
O	-0.035214	-4.050960	0.374736
O	4.345207	-1.662859	-1.672015
N	0.057948	0.958249	-1.321323
N	2.183298	-1.647732	-1.058924
N	0.082736	-1.301835	-0.574050
N	1.964097	-0.375657	-1.427835
N	3.405570	-3.571035	-0.784573
C	-1.825265	1.015394	0.655028
C	-2.772271	0.157638	1.239001
C	-1.016190	1.817598	1.478626
C	-2.832553	0.062981	2.620807
C	0.696927	-0.239447	-1.111968
C	-1.094220	1.705021	2.863048
C	-3.805125	-0.638697	0.468643
C	1.046520	-2.199012	-0.553611
C	-1.990435	0.819582	3.418933
C	1.099699	-3.547609	-0.123155
C	3.346319	-2.346504	-1.164467
C	0.668836	3.499730	1.613882
C	2.304117	-4.176816	-0.267582
C	1.429887	4.324509	0.604398
C	-0.011883	-5.398980	0.809305
C	5.592110	-2.342366	-1.818495
H	0.631066	1.781534	-1.463282
H	-3.543776	-0.592172	3.098964
H	-0.466520	2.304268	3.507536
H	-2.051716	0.727029	4.494594
H	0.093587	4.172456	2.256598
H	1.361851	2.920910	2.232685
H	2.443579	-5.208166	0.027962
H	0.784799	4.911152	-0.050068
H	0.700370	-5.549000	1.624883
H	0.229403	-6.083432	-0.007960
H	-1.011860	-5.623538	1.171346
H	5.980110	-2.673525	-0.855230
H	5.500833	-3.198172	-2.487193
H	6.272304	-1.614496	-2.251437

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	1.442595
S1	N12	1.655137
S1	O9	1.447885
S1	C17	1.790180
F2	C23	1.339193
F3	C23	1.334688
F4	C23	1.331164
F5	C30	1.357939
F6	C30	1.361544
O7	C19	1.334909
O7	C28	1.412841
O10	C31	1.416528
O10	C26	1.337642
O11	C27	1.312537
O11	C32	1.427569
N12	H33	1.013121
N12	C21	1.373535
N13	N15	1.342505
N13	C27	1.360897
N13	C24	1.360704
N14	C21	1.339871
N14	C24	1.316899
N15	C21	1.313029
N16	C29	1.359209
N16	C27	1.283474
C17	C19	1.405862
C17	C18	1.404845
C18	C20	1.386356
C18	C23	1.514724
C19	C22	1.391182
C20	H34	1.078748
C20	C25	1.385140
C22	H35	1.080957
C22	C25	1.377030
C24	C26	1.416628
C25	H36	1.081373
C26	C29	1.366522
C28	C30	1.509476
C28	H38	1.094632
C28	H37	1.093872
C29	H39	1.081887
C30	H40	1.090236
C31	H42	1.092985
C31	H43	1.086947
C31	H41	1.093150
C32	H45	1.089905
C32	H44	1.089995
C32	H46	1.086231

Solvation input


CPCM Dielectric	-0.05442424Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2165.63025437	Eh
Nuclear Repulsion	3838.51841705	Eh
Electronic Energy	-6004.14867142	Eh
One Electron Energy	-10620.17315607	Eh
Two Electron Energy	4616.02448465	Eh
Potential Energy	-4323.86581519	Eh
Kinetic Energy	2158.23556082	Eh
Virial Ratio	2.00342627
Dispersion correction	-0.024534808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.57457	-21.96609	2.60847
y	-17.81603	16.87795	-0.93808
z	8.71794	-4.99021	3.72773
μ [Debye]			11.80776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.63025437	Eh
Final Single Point Energy	-2165.65478918
CPCM Dielectric	-0.05442424	Eh
Nuclear Repulsion	3838.51841705	Eh
Dispersion correction	-0.024534808	Eh

Report data

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