prosulfuron_CONF418_water

Title:	prosulfuron_CONF418_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427036
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_CONF418_water
S	1.116479	1.908125	-1.373556
F	0.362197	-3.071346	2.022655
F	1.577323	-3.683180	0.354462
F	-0.203477	-2.525129	0.020899
O	0.922531	3.336275	-1.522569
O	1.088017	1.072417	-2.561705
O	0.221433	2.672220	1.335660
O	-3.170271	-1.552218	-1.852030
N	-0.103983	1.278394	-0.424777
N	-1.614249	1.357563	1.345088
N	-3.588908	0.259246	1.639983
N	-2.333133	-0.099747	-0.313724
N	-4.363776	-1.239230	-0.001344
C	3.042139	0.335477	-0.135267
C	2.267976	-0.939379	-0.348808
C	2.603605	1.624964	-0.455791
C	1.651180	-1.401545	0.974000
C	4.280188	0.233708	0.494272
C	3.355178	2.754978	-0.149205
C	0.851240	-2.667085	0.842627
C	5.043980	1.348794	0.795884
C	4.578649	2.615807	0.480153
C	-0.450049	1.832931	0.777454
C	-2.542280	0.473227	0.864287
C	-4.477112	-0.609637	1.159547
C	-3.276530	-0.942289	-0.696730
C	-5.688616	-0.859833	1.979489
C	-2.068971	-1.241317	-2.708415
H	1.507691	-0.839224	-1.118482
H	2.964017	-1.696505	-0.712355
H	2.435115	-1.577873	1.712864
H	1.001411	-0.630071	1.390734
H	4.654173	-0.750196	0.749869
H	2.997740	3.742578	-0.400380
H	6.003549	1.225953	1.279286
H	5.163161	3.493727	0.716409
H	-0.752904	0.603106	-0.851171
H	-1.830327	1.762041	2.247799
H	-6.260022	-1.702618	1.601847
H	-5.420559	-1.038362	3.019724
H	-6.326661	0.025828	1.961352
H	-2.224551	-1.828137	-3.608329
H	-1.119252	-1.530411	-2.260236
H	-2.054469	-0.183754	-2.970379

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	1.770315
S1	N9	1.669212
S1	O6	1.452899
S1	O5	1.448942
F2	C20	1.339797
F3	C20	1.340877
F4	C20	1.344551
O7	C23	1.211152
O8	C28	1.429306
O8	C26	1.310734
N9	C23	1.368442
N9	H37	1.029040
N10	C23	1.379690
N10	C24	1.369110
N10	H38	1.012511
N11	C25	1.332172
N11	C24	1.320198
N12	C24	1.326556
N12	C26	1.321578
N13	C25	1.325481
N13	C26	1.324326
C14	C15	1.506714
C14	C16	1.399223
C14	C18	1.392638
C15	C17	1.530966
C15	H30	1.090816
C15	H29	1.086491
C16	C19	1.391326
C17	C20	1.502915
C17	H31	1.091589
C17	H32	1.091347
C18	C21	1.384834
C18	H33	1.083172
C19	C22	1.382874
C19	H34	1.079910
C21	C22	1.386197
C21	H35	1.081453
C22	H36	1.080840
C25	C27	1.484131
C27	H41	1.091708
C27	H40	1.088952
C27	H39	1.086004
C28	H44	1.089621
C28	H43	1.089223
C28	H42	1.085545

Solvation input


CPCM Dielectric	-0.04665789Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88340741	Eh
Nuclear Repulsion	3119.15091684	Eh
Electronic Energy	-4973.03432425	Eh
One Electron Energy	-8749.65674447	Eh
Two Electron Energy	3776.62242021	Eh
Potential Energy	-3701.28013825	Eh
Kinetic Energy	1847.39673084	Eh
Virial Ratio	2.00351125
Dispersion correction	-0.026482930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92620	1.73074	0.80453
y	7.03558	-8.09053	-1.05494
z	0.09621	1.37080	1.46700
μ [Debye]			5.02754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88340741	Eh
Final Single Point Energy	-1853.90989034
CPCM Dielectric	-0.04665789	Eh
Nuclear Repulsion	3119.15091684	Eh
Dispersion correction	-0.026482930	Eh

Report data

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