pyroxsulam_CONF57_octanol

Title:	pyroxsulam_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429169
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_CONF57_octanol
S	2.067719	1.083960	-1.150812
F	3.916347	-2.253670	1.435118
F	2.658940	-2.271988	-0.288526
F	4.321178	-0.880487	-0.148649
O	0.971602	2.812662	0.861420
O	2.858647	2.279418	-1.349921
O	2.389990	-0.125985	-1.868691
O	-4.497205	1.228446	-1.387631
O	-4.133355	-3.038705	0.591166
N	0.523168	1.513313	-1.574904
N	-2.538071	0.218850	-0.994656
N	-1.788541	1.240920	-1.451631
N	-0.484812	-0.474298	-0.744788
N	1.026175	1.442891	2.676452
N	-2.250652	-1.920846	-0.032675
C	1.968999	0.719471	0.594705
C	2.447897	-0.439301	1.205154
C	1.313589	1.663012	1.412117
C	-0.585015	0.753162	-1.268955
C	-1.747671	-0.811399	-0.560056
C	2.156426	-0.646804	2.545896
C	3.332187	-1.466332	0.526785
C	-3.891306	0.167187	-0.923976
C	1.415921	0.304064	3.220822
C	-4.438751	-0.963927	-0.382060
C	-3.556050	-1.978427	0.056166
C	0.202856	3.739719	1.625934
C	-5.924239	1.256824	-1.356340
C	-3.306443	-4.090116	1.081654
H	0.369476	2.507092	-1.705823
H	2.488546	-1.525546	3.076312
H	1.146930	0.144119	4.257855
H	-5.506543	-1.088017	-0.281925
H	0.012789	4.576263	0.959071
H	0.752347	4.090289	2.499052
H	-0.745128	3.306083	1.943815
H	-6.295440	1.191932	-0.332727
H	-6.345422	0.450314	-1.957729
H	-6.212661	2.212626	-1.783594
H	-2.647059	-3.744005	1.878065
H	-2.706886	-4.535128	0.287405
H	-3.987545	-4.838373	1.478911

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	1.785897
S1	O6	1.447180
S1	N10	1.658263
S1	O7	1.443321
F2	C22	1.336493
F3	C22	1.329314
F4	C22	1.333240
O5	C27	1.426495
O5	C18	1.319817
O8	C28	1.427659
O8	C23	1.307043
O9	C29	1.424720
O9	C26	1.320491
N10	H30	1.014080
N10	C19	1.378225
N11	C23	1.356064
N11	N12	1.347312
N11	C20	1.369315
N12	C19	1.311394
N13	C19	1.338450
N13	C20	1.320067
N14	C18	1.315144
N14	C24	1.321048
N15	C26	1.309684
N15	C20	1.327401
C16	C18	1.409963
C16	C17	1.394541
C17	C22	1.515568
C17	C21	1.387661
C21	H31	1.078811
C21	C24	1.381312
C23	C25	1.368498
C24	H32	1.083225
C25	C26	1.414360
C25	H33	1.079632
C27	H34	1.086571
C27	H35	1.089575
C27	H36	1.089845
C28	H39	1.085952
C28	H38	1.090652
C28	H37	1.090773
C29	H41	1.090108
C29	H40	1.090344
C29	H42	1.087015

Solvation input


CPCM Dielectric	-0.04976479Eh
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	-1943.85025932	Eh
Nuclear Repulsion	3290.00896928	Eh
Electronic Energy	-5233.85922860	Eh
One Electron Energy	-9216.90673709	Eh
Two Electron Energy	3983.04750849	Eh
Potential Energy	-3881.05592199	Eh
Kinetic Energy	1937.20566267	Eh
Virial Ratio	2.00342999
Dispersion correction	-0.021954289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.06702	32.89369	-5.17334
y	7.78636	-7.32387	0.46249
z	8.60643	-5.92157	2.68485
μ [Debye]			14.86153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85025932	Eh
Final Single Point Energy	-1943.87221361
CPCM Dielectric	-0.04976479	Eh
Nuclear Repulsion	3290.00896928	Eh
Dispersion correction	-0.021954289	Eh

Report data

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