pyroxsulam_CONF45_octanol

Title:	pyroxsulam_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429177
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF45_octanol
S	1.779350	1.501676	-0.972190
F	3.963903	-0.866179	-0.792917
F	3.628256	-2.473395	0.565495
F	2.102071	-1.985949	-0.844703
O	1.124393	2.819264	1.466667
O	2.548982	2.726293	-1.019957
O	1.981036	0.478498	-1.969897
O	-1.428153	-2.726678	-0.264559
O	-5.869481	-1.127006	-0.299967
N	0.195158	1.975458	-1.069007
N	-1.962493	-0.581750	-0.596086
N	-0.687300	-0.172809	-0.719597
N	-2.123512	1.570364	-0.912853
N	1.508306	1.176347	2.986582
N	-4.144215	0.322198	-0.621957
C	1.940000	0.785487	0.658179
C	2.430139	-0.487547	0.956515
C	1.523951	1.592209	1.739342
C	-0.865820	1.110957	-0.905733
C	-2.827814	0.472412	-0.711836
C	2.415440	-0.905385	2.280011
C	3.024981	-1.451118	-0.052036
C	-2.389321	-1.846623	-0.361277
C	1.930681	-0.047132	3.247003
C	-3.741143	-2.030623	-0.254994
C	-4.572994	-0.895367	-0.400971
C	0.637210	3.637289	2.528236
C	-1.779691	-4.087325	-0.014330
C	-6.770095	-0.033833	-0.450854
H	0.010716	2.960771	-0.915242
H	2.773735	-1.877774	2.577924
H	1.899344	-0.362434	4.282574
H	-4.170717	-3.003602	-0.069767
H	1.401827	3.808289	3.284812
H	-0.245057	3.200964	2.995594
H	0.370616	4.583273	2.064798
H	-2.391240	-4.489037	-0.823417
H	-2.305441	-4.187720	0.935979
H	-0.841595	-4.632320	0.032599
H	-6.617143	0.722958	0.319362
H	-7.766053	-0.456806	-0.345520
H	-6.678244	0.430960	-1.432756

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	C16	1.787970
S1	O6	1.447170
S1	N10	1.656354
S1	O7	1.443257
F2	C22	1.331403
F3	C22	1.338034
F4	C22	1.328958
O5	C18	1.318963
O5	C27	1.425988
O8	C23	1.306788
O8	C28	1.427429
O9	C26	1.320885
O9	C29	1.424394
N10	H30	1.014152
N10	C19	1.378294
N11	N12	1.344844
N11	C20	1.368735
N11	C23	1.355441
N12	C19	1.309416
N13	C19	1.338990
N13	C20	1.319829
N14	C18	1.314836
N14	C24	1.320273
N15	C20	1.327989
N15	C26	1.309638
C16	C18	1.411669
C16	C17	1.396373
C17	C21	1.387965
C17	C22	1.516404
C21	H31	1.078271
C21	C24	1.380820
C23	C25	1.368421
C24	H32	1.082961
C25	H33	1.079598
C25	C26	1.414953
C27	H34	1.089168
C27	H36	1.086615
C27	H35	1.089586
C28	H39	1.085931
C28	H38	1.090678
C28	H37	1.090865
C29	H40	1.090578
C29	H41	1.087168
C29	H42	1.090230

Solvation input


CPCM Dielectric	-0.04866748Eh
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	-1943.85214055	Eh
Nuclear Repulsion	3304.62525085	Eh
Electronic Energy	-5248.47739141	Eh
One Electron Energy	-9245.78316553	Eh
Two Electron Energy	3997.30577412	Eh
Potential Energy	-3881.06469282	Eh
Kinetic Energy	1937.21255227	Eh
Virial Ratio	2.00342739
Dispersion correction	-0.021921206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.71202	28.84079	-2.87122
y	2.10690	-4.39677	-2.28988
z	12.78445	-9.46555	3.31890
μ [Debye]			12.58192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85214055	Eh
Final Single Point Energy	-1943.87406176
CPCM Dielectric	-0.04866748	Eh
Nuclear Repulsion	3304.62525085	Eh
Dispersion correction	-0.021921206	Eh

Report data

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