pyroxsulam_CONF59_octanol

Title:	pyroxsulam_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429168
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_CONF59_octanol
S	2.045546	1.094956	-1.102279
F	3.601758	-2.348995	1.592070
F	2.301628	-2.256131	-0.096273
F	4.150253	-1.120638	-0.062505
O	1.137223	2.978989	0.833432
O	2.839448	2.275322	-1.369038
O	2.348287	-0.142512	-1.779312
O	-4.514611	1.015854	-1.647246
O	-4.104411	-3.154090	0.521381
N	0.494340	1.518970	-1.499542
N	-2.545863	0.119230	-1.070240
N	-1.809380	1.152343	-1.524778
N	-0.489298	-0.463455	-0.638249
N	1.255335	1.752247	2.741977
N	-2.234741	-1.966341	-0.001007
C	1.991209	0.811966	0.660490
C	2.400072	-0.349502	1.318367
C	1.456616	1.855014	1.446578
C	-0.603121	0.731072	-1.230114
C	-1.745105	-0.853627	-0.533927
C	2.194021	-0.433076	2.688805
C	3.108247	-1.522051	0.663463
C	-3.897017	0.004776	-1.095098
C	1.602380	0.629211	3.343547
C	-4.431654	-1.129499	-0.546894
C	-3.538727	-2.084472	-0.006879
C	0.499371	4.014754	1.578866
C	-5.940426	0.984447	-1.704392
C	-3.267238	-4.154888	1.094353
H	0.331783	2.506249	-1.663273
H	2.479784	-1.301376	3.260852
H	1.413301	0.569862	4.408413
H	-5.497172	-1.301613	-0.520269
H	1.142687	4.391320	2.373614
H	-0.444897	3.677121	2.006014
H	0.308050	4.809520	0.862913
H	-6.292091	0.132681	-2.288041
H	-6.239120	1.904876	-2.197206
H	-6.372699	0.954107	-0.703309
H	-3.940802	-4.919129	1.473649
H	-2.672159	-3.758598	1.917508
H	-2.602426	-4.597075	0.351962

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	1.786166
S1	O6	1.447309
S1	N10	1.656456
S1	O7	1.442689
F2	C22	1.337797
F3	C22	1.329175
F4	C22	1.331893
O5	C27	1.426652
O5	C18	1.319576
O8	C28	1.427305
O8	C23	1.307122
O9	C29	1.425045
O9	C26	1.320280
N10	H30	1.013880
N10	C19	1.377605
N11	C23	1.356221
N11	N12	1.347715
N11	C20	1.369414
N12	C19	1.311243
N13	C19	1.337967
N13	C20	1.319154
N14	C18	1.314965
N14	C24	1.320430
N15	C26	1.309339
N15	C20	1.327358
C16	C18	1.411267
C16	C17	1.396058
C17	C22	1.518316
C17	C21	1.388359
C21	H31	1.078352
C21	C24	1.381007
C23	C25	1.368555
C24	H32	1.083149
C25	C26	1.414535
C25	H33	1.079658
C27	H36	1.086667
C27	H34	1.089625
C27	H35	1.089997
C28	H38	1.085944
C28	H37	1.090789
C28	H39	1.090847
C29	H42	1.090252
C29	H41	1.090298
C29	H40	1.087023

Solvation input


CPCM Dielectric	-0.04920732Eh
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	-1943.85075463	Eh
Nuclear Repulsion	3279.69648122	Eh
Electronic Energy	-5223.54723585	Eh
One Electron Energy	-9196.48301283	Eh
Two Electron Energy	3972.93577698	Eh
Potential Energy	-3881.05021059	Eh
Kinetic Energy	1937.19945596	Eh
Virial Ratio	2.00343346
Dispersion correction	-0.021575409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.94692	30.95477	-4.99215
y	8.45601	-7.91158	0.54444
z	7.12126	-4.64645	2.47481
μ [Debye]			14.23013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85075463	Eh
Final Single Point Energy	-1943.87233004
CPCM Dielectric	-0.04920732	Eh
Nuclear Repulsion	3279.69648122	Eh
Dispersion correction	-0.021575409	Eh

Report data

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