prosulfuron_CONF477_water

Title:	prosulfuron_CONF477_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427008
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_CONF477_water
S	0.580158	-0.311078	0.995418
F	4.668947	-3.133973	-2.046749
F	2.913976	-3.841818	-1.028842
F	4.834755	-3.961356	-0.066835
O	0.817119	-1.671970	0.561565
O	0.351004	-0.065164	2.408985
O	-0.152204	-0.017457	-1.865076
O	-4.498109	1.235178	2.490890
N	-0.813907	0.269851	0.285556
N	-2.278877	0.635327	-1.483542
N	-4.500341	1.148910	-1.464769
N	-3.330884	0.940772	0.562424
N	-5.626608	1.438036	0.582734
C	2.845819	0.446287	-0.491946
C	3.039424	-0.896856	-1.143565
C	1.845904	0.793330	0.423216
C	3.867470	-1.820285	-0.247935
C	3.778727	1.438711	-0.796926
C	1.776562	2.067121	0.987848
C	4.068756	-3.182845	-0.846076
C	3.721994	2.704680	-0.242371
C	2.711749	3.025862	0.652575
C	-1.015615	0.268990	-1.063397
C	-3.406133	0.917271	-0.761249
C	-5.589238	1.404771	-0.742475
C	-4.469660	1.200441	1.180630
C	-6.854937	1.637191	-1.482555
C	-3.289440	0.995066	3.215490
H	2.089635	-1.351735	-1.406103
H	3.574909	-0.726764	-2.077940
H	4.850546	-1.382222	-0.065285
H	3.391333	-1.949447	0.724130
H	4.569158	1.202633	-1.498269
H	0.992566	2.322434	1.687811
H	4.465892	3.441979	-0.512382
H	2.652204	4.012152	1.090687
H	-1.604761	0.523370	0.892951
H	-2.397155	0.636461	-2.488876
H	-7.601941	2.115636	-0.855487
H	-6.682111	2.240220	-2.371739
H	-7.255701	0.677504	-1.816464
H	-2.534824	1.747566	2.988278
H	-2.897737	-0.002330	3.017629
H	-3.557893	1.067233	4.264995

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	1.774611
S1	N9	1.668772
S1	O6	1.452982
S1	O5	1.447897
F2	C20	1.343218
F3	C20	1.342075
F4	C20	1.341660
O7	C23	1.212526
O8	C28	1.429538
O8	C26	1.311029
N9	C23	1.363951
N9	H37	1.028907
N10	C23	1.380781
N10	C24	1.368176
N10	H38	1.012268
N11	C25	1.331492
N11	C24	1.321321
N12	C24	1.326018
N12	C26	1.321521
N13	C25	1.326153
N13	C26	1.323805
C14	C15	1.505365
C14	C16	1.399211
C14	C18	1.395792
C15	C17	1.529881
C15	H30	1.090290
C15	H29	1.085330
C16	C19	1.395049
C17	C20	1.501619
C17	H31	1.091650
C17	H32	1.090092
C18	C21	1.383267
C18	H33	1.082772
C19	C22	1.380640
C19	H34	1.081565
C21	C22	1.387329
C21	H35	1.081619
C22	H36	1.080859
C25	C27	1.484497
C27	H41	1.092294
C27	H40	1.088192
C27	H39	1.086342
C28	H43	1.089669
C28	H42	1.089645
C28	H44	1.085696

Solvation input


CPCM Dielectric	-0.04639954Eh
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	-1853.88303407	Eh
Nuclear Repulsion	2963.42746389	Eh
Electronic Energy	-4817.31049796	Eh
One Electron Energy	-8439.06581328	Eh
Two Electron Energy	3621.75531532	Eh
Potential Energy	-3701.27809623	Eh
Kinetic Energy	1847.39506216	Eh
Virial Ratio	2.00351196
Dispersion correction	-0.023634946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.98395	18.38818	-0.59577
y	24.33603	-20.99113	3.34490
z	4.58702	-4.69959	-0.11257
μ [Debye]			8.64061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88303407	Eh
Final Single Point Energy	-1853.90666902
CPCM Dielectric	-0.04639954	Eh
Nuclear Repulsion	2963.42746389	Eh
Dispersion correction	-0.023634946	Eh

Report data

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