pyroxsulam_CONF43_octanol

Title:	pyroxsulam_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429179
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_CONF43_octanol
S	1.747640	1.438035	-1.036639
F	2.163427	-2.025407	-0.689513
F	3.993360	-0.858992	-0.789207
F	3.751836	-2.369984	0.691878
O	1.111121	2.894510	1.331917
O	2.508568	2.658639	-1.188782
O	1.930440	0.346430	-1.962310
O	-1.433265	-2.793811	-0.202624
O	-5.880378	-1.212121	-0.188715
N	0.158991	1.895850	-1.123352
N	-1.980437	-0.654590	-0.542796
N	-0.708623	-0.245664	-0.696129
N	-2.153452	1.488744	-0.905711
N	1.606968	1.372961	2.943431
N	-4.165855	0.240485	-0.555658
C	1.965198	0.836695	0.631629
C	2.512838	-0.395703	0.993332
C	1.560910	1.702067	1.671362
C	-0.894257	1.032538	-0.911110
C	-2.851266	0.393816	-0.668221
C	2.565647	-0.719884	2.342261
C	3.098578	-1.410353	0.028142
C	-2.399661	-1.919019	-0.293878
C	2.086813	0.186248	3.267887
C	-3.749315	-2.107732	-0.172056
C	-4.586925	-0.976239	-0.315218
C	0.665204	3.782414	2.356015
C	-1.775909	-4.158403	0.035046
C	-6.789867	-0.125211	-0.329441
H	-0.031971	2.885409	-1.010901
H	2.971231	-1.656000	2.691013
H	2.103391	-0.059174	4.322625
H	-4.173230	-3.080587	0.026547
H	1.468343	4.027419	3.050798
H	-0.178359	3.366526	2.907190
H	0.348916	4.684218	1.838656
H	-0.834627	-4.698707	0.069422
H	-2.390822	-4.553633	-0.774485
H	-2.294665	-4.272693	0.987472
H	-6.720559	0.333014	-1.316321
H	-6.626638	0.637597	0.432459
H	-7.780861	-0.553580	-0.201630

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	1.786634
S1	O6	1.446386
S1	N10	1.655572
S1	O7	1.442874
F2	C22	1.329597
F3	C22	1.331425
F4	C22	1.337230
O5	C18	1.318883
O5	C27	1.426882
O8	C23	1.306717
O8	C28	1.426886
O9	C26	1.320857
O9	C29	1.424201
N10	H30	1.014070
N10	C19	1.378291
N11	N12	1.344709
N11	C20	1.368660
N11	C23	1.355171
N12	C19	1.309380
N13	C19	1.339300
N13	C20	1.319929
N14	C18	1.314759
N14	C24	1.320534
N15	C20	1.328279
N15	C26	1.309782
C16	C18	1.411865
C16	C17	1.396261
C17	C21	1.388341
C17	C22	1.517958
C21	H31	1.078165
C21	C24	1.380993
C23	C25	1.368217
C24	H32	1.083042
C25	H33	1.079627
C25	C26	1.415049
C27	H34	1.089855
C27	H36	1.086715
C27	H35	1.090117
C28	H37	1.085874
C28	H39	1.090544
C28	H38	1.090718
C29	H41	1.090418
C29	H42	1.087154
C29	H40	1.090278

Solvation input


CPCM Dielectric	-0.04869982Eh
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	-1943.85249916	Eh
Nuclear Repulsion	3295.09332044	Eh
Electronic Energy	-5238.94581960	Eh
One Electron Energy	-9226.80813913	Eh
Two Electron Energy	3987.86231953	Eh
Potential Energy	-3881.06384416	Eh
Kinetic Energy	1937.21134500	Eh
Virial Ratio	2.00342820
Dispersion correction	-0.021676763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.66230	28.90955	-2.75275
y	2.45939	-4.54651	-2.08712
z	12.48077	-9.11161	3.36916
μ [Debye]			12.26533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85249916	Eh
Final Single Point Energy	-1943.87417592
CPCM Dielectric	-0.04869982	Eh
Nuclear Repulsion	3295.09332044	Eh
Dispersion correction	-0.021676763	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License