prosulfuron_CONF515_water

Title:	prosulfuron_CONF515_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426992
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_CONF515_water
S	1.344731	2.027368	1.717521
F	0.810556	-3.301510	0.830933
F	1.193671	-4.114578	-1.123692
F	-0.301370	-2.586610	-0.866005
O	1.489768	1.037496	2.770170
O	1.381979	3.430456	2.071738
O	-0.013521	3.192166	-0.640553
O	-4.796959	-1.501207	-1.703116
N	-0.136341	1.669179	1.039969
N	-1.629947	1.617840	-0.740386
N	-2.016996	-0.142471	0.733501
N	-3.219732	0.081478	-1.273790
N	-3.652809	-1.725376	0.183267
C	2.625247	0.493294	-0.231373
C	1.639969	-0.626059	-0.003594
C	2.530449	1.730370	0.429741
C	1.971928	-1.930286	-0.715022
C	3.654331	0.366726	-1.158004
C	3.404268	2.777220	0.167883
C	0.923252	-2.979054	-0.467967
C	4.541983	1.401805	-1.417818
C	4.418824	2.611811	-0.759693
C	-0.551632	2.232064	-0.135078
C	-2.303606	0.474360	-0.401376
C	-2.717762	-1.252569	0.981846
C	-3.860191	-1.017380	-0.925714
C	-2.402194	-1.986914	2.232374
C	-5.125067	-0.814541	-2.912201
H	1.541436	-0.812713	1.066116
H	0.664851	-0.290540	-0.358606
H	2.033687	-1.783229	-1.794433
H	2.932097	-2.328610	-0.381613
H	3.779159	-0.558888	-1.701172
H	3.304334	3.722018	0.681772
H	5.328719	1.254857	-2.145228
H	5.101313	3.425151	-0.961741
H	-0.646444	0.836776	1.375862
H	-1.918002	2.049099	-1.609766
H	-1.491556	-2.571883	2.090562
H	-2.216695	-1.296405	3.052827
H	-3.202411	-2.669583	2.503474
H	-4.282141	-0.798725	-3.601405
H	-5.455331	0.204035	-2.714918
H	-5.941111	-1.378160	-3.354139

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	1.775532
S1	N9	1.667618
S1	O5	1.452223
S1	O6	1.447589
F2	C20	1.343063
F3	C20	1.338849
F4	C20	1.346160
O7	C23	1.211142
O8	C28	1.428654
O8	C26	1.309953
N9	C23	1.367495
N9	H37	1.032436
N10	C23	1.380736
N10	C24	1.369778
N10	H38	1.012315
N11	C25	1.336064
N11	C24	1.323092
N12	C24	1.324670
N12	C26	1.318648
N13	C26	1.331955
N13	C25	1.317417
C14	C15	1.508512
C14	C16	1.405850
C14	C18	1.390568
C15	C17	1.522279
C15	H30	1.090624
C15	H29	1.090334
C16	C19	1.388533
C17	C20	1.503553
C17	H32	1.091672
C17	H31	1.091132
C18	C21	1.388099
C18	H33	1.080451
C19	C22	1.384587
C19	H34	1.080144
C21	C22	1.382900
C21	H35	1.081514
C22	H36	1.080804
C25	C27	1.484138
C27	H39	1.091586
C27	H40	1.088281
C27	H41	1.086223
C28	H42	1.088934
C28	H43	1.088803
C28	H44	1.085773

Solvation input


CPCM Dielectric	-0.05114136Eh
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	-1853.88374818	Eh
Nuclear Repulsion	3100.64521858	Eh
Electronic Energy	-4954.52896676	Eh
One Electron Energy	-8712.77026916	Eh
Two Electron Energy	3758.24130240	Eh
Potential Energy	-3701.27512010	Eh
Kinetic Energy	1847.39137192	Eh
Virial Ratio	2.00351435
Dispersion correction	-0.025795085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13765	2.10860	-0.02905
y	6.22481	-7.51066	-1.28586
z	-6.31955	3.36514	-2.95441
μ [Debye]			8.19027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88374818	Eh
Final Single Point Energy	-1853.90954327
CPCM Dielectric	-0.05114136	Eh
Nuclear Repulsion	3100.64521858	Eh
Dispersion correction	-0.025795085	Eh

Report data

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