prosulfuron_CONF491_octanol

Title:	prosulfuron_CONF491_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427061
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF491_octanol
S	1.036704	1.624872	-1.511817
F	0.569038	-3.242534	1.119122
F	2.381729	-4.392003	1.289357
F	1.718486	-3.700688	-0.637408
O	0.933149	2.963147	-2.050351
O	1.038051	0.497144	-2.424937
O	-0.045801	3.159961	0.785261
O	-3.301183	-1.862910	-1.206220
N	-0.278292	1.319788	-0.523973
N	-1.926861	1.931320	0.999055
N	-4.020567	1.097367	1.312261
N	-2.542736	0.008069	-0.155466
N	-4.719546	-0.822584	0.150827
C	2.804313	0.374938	0.242115
C	2.005956	-0.900791	0.132633
C	2.434841	1.556312	-0.422903
C	2.623698	-2.093369	0.850482
C	3.945076	0.446767	1.035306
C	3.162093	2.733064	-0.301526
C	1.824814	-3.351759	0.654319
C	4.684353	1.615027	1.157831
C	4.297188	2.762527	0.490187
C	-0.695433	2.203290	0.433267
C	-2.855341	0.972991	0.700460
C	-4.926142	0.176075	0.997064
C	-3.511365	-0.863497	-0.386135
C	-6.253634	0.264699	1.660178
C	-2.015567	-2.020604	-1.802888
H	1.008197	-0.715372	0.539067
H	1.876304	-1.145512	-0.921002
H	3.633855	-2.285651	0.483132
H	2.695069	-1.914551	1.925103
H	4.281244	-0.424994	1.578472
H	2.851381	3.628402	-0.820030
H	5.567879	1.619860	1.782388
H	4.866849	3.676843	0.582209
H	-0.899391	0.539061	-0.769311
H	-2.226533	2.611259	1.687051
H	-6.539289	1.301356	1.827617
H	-7.019817	-0.239013	1.075678
H	-6.204989	-0.221806	2.637306
H	-1.748474	-1.165804	-2.424787
H	-2.090379	-2.903221	-2.431621
H	-1.245951	-2.190444	-1.048922

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	1.773477
S1	N9	1.672760
S1	O6	1.451055
S1	O5	1.446279
F2	C20	1.343483
F3	C20	1.339976
F4	C20	1.342243
O7	C23	1.208777
O8	C28	1.426075
O8	C26	1.309787
N9	C23	1.367805
N9	H37	1.027370
N10	C23	1.382208
N10	C24	1.367344
N10	H38	1.012649
N11	C25	1.329735
N11	C24	1.321939
N12	C24	1.327180
N12	C26	1.323283
N13	C25	1.325186
N13	C26	1.322764
C14	C15	1.508922
C14	C16	1.405135
C14	C18	1.391277
C15	C17	1.522877
C15	H29	1.093203
C15	H30	1.089424
C16	C19	1.388659
C17	C20	1.503410
C17	H31	1.091941
C17	H32	1.091733
C18	C21	1.387939
C18	H33	1.080743
C19	C22	1.384239
C19	H34	1.080286
C21	C22	1.382896
C21	H35	1.081995
C22	H36	1.081182
C25	C27	1.486543
C27	H41	1.092626
C27	H39	1.088252
C27	H40	1.087383
C28	H44	1.090697
C28	H42	1.090312
C28	H43	1.086239

Solvation input


CPCM Dielectric	-0.04021147Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1853.88865622	Eh
Nuclear Repulsion	3030.99477445	Eh
Electronic Energy	-4884.88343067	Eh
One Electron Energy	-8573.11687980	Eh
Two Electron Energy	3688.23344913	Eh
Potential Energy	-3701.27235155	Eh
Kinetic Energy	1847.38369534	Eh
Virial Ratio	2.00352117
Dispersion correction	-0.024124145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57644	6.16026	0.58381
y	10.43899	-11.09116	-0.65216
z	3.60488	-1.58562	2.01926
μ [Debye]			5.59402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88865622	Eh
Final Single Point Energy	-1853.91278036
CPCM Dielectric	-0.04021147	Eh
Nuclear Repulsion	3030.99477445	Eh
Dispersion correction	-0.024124145	Eh

Report data

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