prosulfuron_CONF443_water

Title:	prosulfuron_CONF443_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427018
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_CONF443_water
S	1.193069	1.796880	-1.368931
F	1.100208	-0.797785	1.869327
F	0.726729	-2.895752	2.175145
F	-0.324749	-1.829864	0.631254
O	1.136718	3.243039	-1.445824
O	1.143626	1.036791	-2.606470
O	0.282610	2.445611	1.365814
O	-3.227808	-1.465293	-2.074610
N	-0.121248	1.234892	-0.509786
N	-1.595913	1.197001	1.290208
N	-3.473482	-0.053009	1.611781
N	-2.397464	-0.077951	-0.476691
N	-4.305796	-1.402585	-0.127719
C	2.972473	-0.008947	-0.218301
C	2.252311	-1.216793	-0.773559
C	2.596911	1.328018	-0.395779
C	1.959364	-2.309740	0.254524
C	4.139584	-0.231079	0.511464
C	3.327671	2.379257	0.151995
C	0.873497	-1.957454	1.229968
C	4.877342	0.804234	1.058255
C	4.468846	2.117658	0.885140
C	-0.422855	1.680954	0.746542
C	-2.514256	0.319970	0.782742
C	-4.356784	-0.908923	1.102185
C	-3.298311	-0.962687	-0.864967
C	-5.453521	-1.364844	1.992411
C	-2.122198	-1.107081	-2.905314
H	1.337894	-0.962530	-1.300851
H	2.898754	-1.662414	-1.532282
H	1.645301	-3.212049	-0.271902
H	2.851520	-2.578709	0.819649
H	4.487252	-1.246193	0.652920
H	3.013273	3.402546	0.012196
H	5.775783	0.581578	1.618177
H	5.031779	2.934684	1.314185
H	-0.805364	0.634390	-0.987677
H	-1.761934	1.495495	2.243077
H	-5.806158	-0.553351	2.625437
H	-6.283824	-1.774481	1.423936
H	-5.076255	-2.150047	2.651570
H	-1.177404	-1.409962	-2.453053
H	-2.111331	-0.039927	-3.123515
H	-2.259211	-1.657274	-3.830796

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	1.771335
S1	N9	1.667750
S1	O6	1.453163
S1	O5	1.449298
F2	C20	1.343507
F3	C20	1.339889
F4	C20	1.345560
O7	C23	1.210735
O8	C28	1.428551
O8	C26	1.311800
N9	C23	1.366857
N9	H37	1.028104
N10	C23	1.380525
N10	C24	1.367501
N10	H38	1.012236
N11	C25	1.331352
N11	C24	1.321565
N12	C24	1.325954
N12	C26	1.321000
N13	C25	1.326260
N13	C26	1.323658
C14	C15	1.511898
C14	C16	1.400007
C14	C18	1.394291
C15	C17	1.528825
C15	H30	1.091846
C15	H29	1.085746
C16	C19	1.392541
C17	C20	1.501567
C17	H31	1.090835
C17	H32	1.089795
C18	C21	1.383886
C18	H33	1.082284
C19	C22	1.381382
C19	H34	1.079588
C21	C22	1.386333
C21	H35	1.081797
C22	H36	1.080974
C25	C27	1.484317
C27	H41	1.092412
C27	H39	1.087932
C27	H40	1.086448
C28	H42	1.090373
C28	H43	1.089288
C28	H44	1.085358

Solvation input


CPCM Dielectric	-0.04984852Eh
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	-1853.88260933	Eh
Nuclear Repulsion	3193.02879943	Eh
Electronic Energy	-5046.91140876	Eh
One Electron Energy	-8898.36120861	Eh
Two Electron Energy	3851.44979986	Eh
Potential Energy	-3701.28814326	Eh
Kinetic Energy	1847.40553393	Eh
Virial Ratio	2.00350604
Dispersion correction	-0.027540427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06076	0.84900	0.90976
y	-3.24298	0.62091	-2.62206
z	-5.55004	6.16666	0.61662
μ [Debye]			7.22653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88260933	Eh
Final Single Point Energy	-1853.91014975
CPCM Dielectric	-0.04984852	Eh
Nuclear Repulsion	3193.02879943	Eh
Dispersion correction	-0.027540427	Eh

Report data

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