penoxsulam_CONF62_water

Title:	penoxsulam_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429692
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_CONF62_water
S	-2.465473	-0.158804	0.657970
F	-3.964972	0.912675	-1.899536
F	-2.859601	1.812756	-3.485272
F	-2.318177	-0.143739	-2.842350
F	1.898496	1.207062	1.724053
F	2.285046	1.727109	3.817937
O	-0.851030	1.641429	2.100305
O	-3.380244	0.278337	1.692511
O	-2.945943	-1.026378	-0.392777
O	3.699848	-2.709483	1.824580
O	1.405681	-1.262376	-2.835518
N	-1.269830	-1.018002	1.440752
N	1.346104	-1.612091	-0.622554
N	0.950411	-1.816180	1.517537
N	0.071922	-1.217932	-0.483174
N	3.305766	-2.007164	-1.753085
C	-1.650576	1.267828	-0.057972
C	-1.781326	1.665340	-1.401398
C	-0.831012	2.006885	0.809635
C	-1.030921	2.733309	-1.861168
C	-0.088451	-1.350694	0.810366
C	-0.071181	3.064253	0.317282
C	-2.733213	1.042897	-2.398500
C	1.866785	-1.960656	0.583120
C	-0.170938	3.409223	-1.009834
C	3.218985	-2.375537	0.618389
C	2.075848	-1.639807	-1.771720
C	0.125082	2.095023	3.021871
C	3.881984	-2.372045	-0.575538
C	1.352533	1.210372	2.973482
C	5.072565	-3.061021	1.897256
C	2.105613	-1.225609	-4.080374
H	-1.190162	-0.836630	2.436107
H	-1.105533	3.063249	-2.885446
H	0.586904	3.632722	0.956783
H	0.417545	4.231840	-1.390763
H	0.387499	3.144831	2.880764
H	-0.331945	2.000351	4.006268
H	4.921329	-2.661233	-0.646096
H	1.151466	0.178208	3.257357
H	5.291074	-3.954048	1.307835
H	5.282927	-3.267245	2.943086
H	5.713585	-2.243284	1.559992
H	1.373966	-0.906163	-4.816105
H	2.926090	-0.509822	-4.049007
H	2.486543	-2.209369	-4.350032

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	1.792180
S1	N12	1.667492
S1	O8	1.448507
S1	O9	1.444855
F2	C23	1.335348
F3	C23	1.337808
F4	C23	1.333178
F5	C30	1.363510
F6	C30	1.360037
O7	C19	1.341562
O7	C28	1.416978
O10	C26	1.340763
O10	C31	1.418877
O11	C27	1.312724
O11	C32	1.428609
N12	H33	1.014877
N12	C21	1.379756
N13	C27	1.361572
N13	C24	1.358770
N13	N15	1.341017
N14	C24	1.316719
N14	C21	1.340150
N15	C21	1.310187
N16	C29	1.360802
N16	C27	1.283743
C17	C19	1.403792
C17	C18	1.407091
C18	C20	1.383855
C18	C23	1.512527
C19	C22	1.392042
C20	C25	1.386074
C20	H34	1.078690
C22	H35	1.079442
C22	C25	1.374843
C24	C26	1.414855
C25	H36	1.080795
C26	C29	1.365665
C28	H37	1.091270
C28	H38	1.089437
C28	C30	1.513798
C29	H39	1.081132
C30	H40	1.089209
C31	H42	1.086527
C31	H43	1.092404
C31	H41	1.092090
C32	H45	1.089274
C32	H44	1.085658
C32	H46	1.088856

Solvation input


CPCM Dielectric	-0.06485421Eh
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	-2165.62396230	Eh
Nuclear Repulsion	3980.93068323	Eh
Electronic Energy	-6146.55464553	Eh
One Electron Energy	-10904.60523152	Eh
Two Electron Energy	4758.05058599	Eh
Potential Energy	-4323.87343657	Eh
Kinetic Energy	2158.24947427	Eh
Virial Ratio	2.00341688
Dispersion correction	-0.027859032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.49701	-25.66891	4.82810
y	-5.45321	7.32144	1.86824
z	3.89971	-3.35057	0.54914
μ [Debye]			13.23261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.6239623	Eh
Final Single Point Energy	-2165.65182133
CPCM Dielectric	-0.06485421	Eh
Nuclear Repulsion	3980.93068323	Eh
Dispersion correction	-0.027859032	Eh

Report data

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