prosulfuron_CONF495_water

Title:	prosulfuron_CONF495_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426999
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_CONF495_water
S	1.083217	1.544854	1.637894
F	0.389096	-3.074970	-1.201866
F	1.720371	-3.777783	0.331734
F	2.121054	-4.235375	-1.732337
O	1.093164	0.356955	2.471938
O	1.020496	2.841041	2.280129
O	-0.065693	3.277472	-0.478484
O	-3.188320	-1.952181	1.101508
N	-0.269147	1.334255	0.678745
N	-1.957080	2.073613	-0.739965
N	-4.041568	1.225520	-1.095151
N	-2.507211	0.036351	0.230782
N	-4.664800	-0.824129	-0.121188
C	2.786928	0.378679	-0.225699
C	2.020436	-0.915820	-0.110786
C	2.438125	1.532275	0.496968
C	2.503154	-2.016252	-1.046497
C	3.887326	0.492211	-1.069053
C	3.143804	2.722689	0.381423
C	1.687070	-3.270846	-0.910804
C	4.604700	1.674448	-1.188329
C	4.237053	2.794283	-0.464542
C	-0.709948	2.293287	-0.189528
C	-2.861310	1.071029	-0.519929
C	-4.915199	0.250630	-0.857391
C	-3.445648	-0.881843	0.388377
C	-6.256585	0.364494	-1.482969
C	-1.886327	-2.119590	1.662464
H	2.080674	-1.266853	0.919149
H	0.966228	-0.715756	-0.315624
H	2.449062	-1.698487	-2.089388
H	3.541867	-2.278200	-0.837121
H	4.207557	-0.357003	-1.654922
H	2.849848	3.595741	0.944840
H	5.454913	1.712590	-1.855723
H	4.788634	3.719283	-0.555223
H	-0.886093	0.532922	0.866302
H	-2.276499	2.812937	-1.353314
H	-6.221764	-0.070224	-2.484586
H	-7.005980	-0.178497	-0.912854
H	-6.556620	1.404330	-1.588068
H	-1.917998	-3.059919	2.203945
H	-1.640346	-1.318011	2.358338
H	-1.126788	-2.186728	0.883946

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	1.771340
S1	N9	1.671289
S1	O5	1.451493
S1	O6	1.447930
F2	C20	1.344552
F3	C20	1.342384
F4	C20	1.339244
O7	C23	1.211272
O8	C28	1.427544
O8	C26	1.311639
N9	C23	1.366728
N9	H37	1.028559
N10	C23	1.380788
N10	C24	1.367926
N10	H38	1.012337
N11	C25	1.330478
N11	C24	1.322028
N12	C24	1.326466
N12	C26	1.322339
N13	C25	1.326575
N13	C26	1.322618
C14	C15	1.508788
C14	C16	1.405238
C14	C18	1.391047
C15	C17	1.522998
C15	H30	1.092400
C15	H29	1.089779
C16	C19	1.388675
C17	C20	1.502801
C17	H31	1.091569
C17	H32	1.091503
C18	C21	1.387997
C18	H33	1.080257
C19	C22	1.384188
C19	H34	1.079847
C21	C22	1.383135
C21	H35	1.081541
C22	H36	1.080782
C25	C27	1.484463
C27	H39	1.092442
C27	H41	1.087348
C27	H40	1.086951
C28	H44	1.089723
C28	H43	1.089622
C28	H42	1.085552

Solvation input


CPCM Dielectric	-0.04811248Eh
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	-1853.88357926	Eh
Nuclear Repulsion	3040.60415830	Eh
Electronic Energy	-4894.48773756	Eh
One Electron Energy	-8592.33303251	Eh
Two Electron Energy	3697.84529496	Eh
Potential Energy	-3701.27216167	Eh
Kinetic Energy	1847.38858241	Eh
Virial Ratio	2.00351577
Dispersion correction	-0.024443944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.08483	5.65443	0.56960
y	10.39025	-11.01507	-0.62482
z	-2.90541	0.64984	-2.25557
μ [Debye]			6.12276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88357926	Eh
Final Single Point Energy	-1853.90802321
CPCM Dielectric	-0.04811248	Eh
Nuclear Repulsion	3040.6041583	Eh
Dispersion correction	-0.024443944	Eh

Report data

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