prosulfuron_CONF411_water

Title:	prosulfuron_CONF411_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427043
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_CONF411_water
S	1.062858	1.003257	-1.595631
F	2.823085	-4.293882	0.330460
F	0.884847	-3.366580	0.458537
F	2.183816	-3.379535	2.171303
O	0.992058	2.018024	-2.628188
O	1.111559	-0.393545	-1.991945
O	-0.093996	3.267787	-0.058436
O	-3.443678	-1.996714	-0.756432
N	-0.304733	1.083945	-0.642662
N	-2.047080	2.225391	0.392858
N	-4.182357	1.553003	0.826619
N	-2.676658	0.069160	-0.197353
N	-4.886138	-0.611180	0.221359
C	2.754543	0.553167	0.556854
C	2.048453	-0.717943	0.950887
C	2.404899	1.388298	-0.509776
C	2.776006	-1.939706	0.387363
C	3.867554	0.927421	1.305892
C	3.121798	2.543070	-0.806268
C	2.168803	-3.238419	0.836012
C	4.600475	2.065377	1.012259
C	4.226568	2.879313	-0.045829
C	-0.762044	2.259058	-0.112494
C	-2.997094	1.241635	0.335272
C	-5.097599	0.588064	0.744701
C	-3.658688	-0.813995	-0.232982
C	-6.448496	0.893645	1.279549
C	-2.150092	-2.294080	-1.283668
H	2.042918	-0.761572	2.040736
H	1.004670	-0.720142	0.645789
H	2.770580	-1.918210	-0.702524
H	3.821186	-1.934990	0.703450
H	4.163252	0.307025	2.143064
H	2.828620	3.181506	-1.626193
H	5.461683	2.318464	1.615619
H	4.785949	3.774389	-0.278915
H	-0.967519	0.296980	-0.692562
H	-2.352478	3.095728	0.810081
H	-6.384849	1.132695	2.341737
H	-6.859290	1.771363	0.779865
H	-7.129565	0.058415	1.145812
H	-1.390186	-2.270230	-0.503516
H	-1.881182	-1.613748	-2.091050
H	-2.219176	-3.302362	-1.679786

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	1.768732
S1	N9	1.668822
S1	O6	1.452753
S1	O5	1.449462
F2	C20	1.340772
F3	C20	1.344416
F4	C20	1.342811
O7	C23	1.211092
O8	C28	1.428205
O8	C26	1.311127
N9	C23	1.367882
N9	H37	1.030092
N10	C23	1.381243
N10	C24	1.368802
N10	H38	1.012339
N11	C25	1.332474
N11	C24	1.320311
N12	C24	1.327052
N12	C26	1.321217
N13	C25	1.325439
N13	C26	1.324460
C14	C15	1.506501
C14	C16	1.399069
C14	C18	1.392809
C15	C17	1.529574
C15	H29	1.090736
C15	H30	1.087462
C16	C19	1.391169
C17	C20	1.502211
C17	H32	1.091941
C17	H31	1.090112
C18	C21	1.385041
C18	H33	1.083137
C19	C22	1.382694
C19	H34	1.079736
C21	C22	1.386307
C21	H35	1.081562
C22	H36	1.080924
C25	C27	1.484710
C27	H39	1.090614
C27	H40	1.090332
C27	H41	1.085979
C28	H43	1.089509
C28	H42	1.089341
C28	H44	1.085502

Solvation input


CPCM Dielectric	-0.04556091Eh
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	-1853.88467625	Eh
Nuclear Repulsion	3029.29577160	Eh
Electronic Energy	-4883.18044785	Eh
One Electron Energy	-8569.99460073	Eh
Two Electron Energy	3686.81415288	Eh
Potential Energy	-3701.27517589	Eh
Kinetic Energy	1847.39049964	Eh
Virial Ratio	2.00351532
Dispersion correction	-0.024535086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91604	8.22679	0.31076
y	13.21285	-12.89003	0.32282
z	2.05051	-0.05586	1.99466
μ [Debye]			5.19637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88467625	Eh
Final Single Point Energy	-1853.90921134
CPCM Dielectric	-0.04556091	Eh
Nuclear Repulsion	3029.2957716	Eh
Dispersion correction	-0.024535086	Eh

Report data

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