prosulfuron_CONF514_octanol

Title:	prosulfuron_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427054
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_CONF514_octanol
S	1.006803	1.627531	-1.623048
F	2.157640	-4.227405	1.571175
F	1.703943	-3.743996	-0.476401
F	0.420735	-3.046179	1.099846
O	0.908183	2.950428	-2.201773
O	0.992553	0.468879	-2.497081
O	-0.050588	3.236032	0.640930
O	-3.339126	-1.803552	-1.228542
N	-0.302035	1.364469	-0.619315
N	-1.922136	2.004783	0.920897
N	-3.985204	1.137007	1.332392
N	-2.558367	0.067814	-0.198005
N	-4.704809	-0.797931	0.208282
C	2.809585	0.406021	0.112170
C	2.028970	-0.880772	0.006922
C	2.414996	1.582412	-0.547555
C	2.541393	-2.004813	0.897625
C	3.965696	0.489764	0.881358
C	3.127469	2.768831	-0.434854
C	1.707843	-3.250507	0.771624
C	4.693539	1.666674	0.990427
C	4.276373	2.811384	0.336301
C	-0.702915	2.268412	0.325516
C	-2.847675	1.030755	0.669609
C	-4.887430	0.196522	1.063622
C	-3.523605	-0.815350	-0.389232
C	-6.194755	0.291809	1.764737
C	-2.094913	-1.911921	-1.917897
H	0.987735	-0.676193	0.265763
H	2.036583	-1.210185	-1.032517
H	3.567810	-2.273168	0.640522
H	2.534547	-1.706563	1.948078
H	4.323338	-0.379636	1.414276
H	2.797678	3.661627	-0.945678
H	5.590118	1.681906	1.595945
H	4.833566	3.734016	0.421425
H	-0.929443	0.580084	-0.837899
H	-2.203344	2.691460	1.609852
H	-6.743984	1.162124	1.400282
H	-6.800355	-0.594643	1.596778
H	-6.047293	0.434357	2.834978
H	-2.191393	-2.781726	-2.561350
H	-1.268448	-2.077009	-1.225336
H	-1.897119	-1.035664	-2.535596

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	1.772492
S1	N9	1.670251
S1	O6	1.451417
S1	O5	1.447310
F2	C20	1.340123
F3	C20	1.342056
F4	C20	1.343922
O7	C23	1.208844
O8	C28	1.426541
O8	C26	1.309587
N9	C23	1.367671
N9	H37	1.027949
N10	C23	1.382201
N10	C24	1.366930
N10	H38	1.012552
N11	C25	1.330699
N11	C24	1.320811
N12	C24	1.328047
N12	C26	1.322207
N13	C25	1.324347
N13	C26	1.323846
C14	C15	1.508732
C14	C16	1.405288
C14	C18	1.391135
C15	C17	1.522957
C15	H29	1.092255
C15	H30	1.090415
C16	C19	1.388492
C17	C20	1.504139
C17	H32	1.091994
C17	H31	1.091626
C18	C21	1.388081
C18	H33	1.080632
C19	C22	1.384367
C19	H34	1.080180
C21	C22	1.382848
C21	H35	1.082006
C22	H36	1.081185
C25	C27	1.486520
C27	H39	1.091755
C27	H41	1.089716
C27	H40	1.086627
C28	H43	1.090843
C28	H44	1.090184
C28	H42	1.086232

Solvation input


CPCM Dielectric	-0.04018145Eh
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	-1853.88897261	Eh
Nuclear Repulsion	3034.84742572	Eh
Electronic Energy	-4888.73639833	Eh
One Electron Energy	-8580.86091153	Eh
Two Electron Energy	3692.12451320	Eh
Potential Energy	-3701.27167916	Eh
Kinetic Energy	1847.38270655	Eh
Virial Ratio	2.00352188
Dispersion correction	-0.024118348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05066	5.65722	0.60657
y	10.49740	-11.05420	-0.55680
z	2.62674	-0.69949	1.92725
μ [Debye]			5.32701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88897261	Eh
Final Single Point Energy	-1853.91309096
CPCM Dielectric	-0.04018145	Eh
Nuclear Repulsion	3034.84742572	Eh
Dispersion correction	-0.024118348	Eh

Report data

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