prosulfuron_CONF457_octanol

Title:	prosulfuron_CONF457_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427080
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_CONF457_octanol
S	0.237310	-1.163421	0.542123
F	4.868464	-1.133271	0.573972
F	5.651430	-1.462037	-1.402200
F	5.560317	-3.087264	0.006068
O	0.488957	-2.392922	-0.176193
O	0.006814	-1.216799	1.974404
O	-0.511533	-0.275213	-2.196994
O	-4.478200	0.912299	2.533331
N	-1.164914	-0.457822	-0.031673
N	-2.482150	0.648548	-1.594365
N	-4.411669	1.828544	-1.312888
N	-3.433915	0.737355	0.522604
N	-5.413257	1.966856	0.811112
C	2.468076	-0.041987	-0.768479
C	2.752583	-1.251912	-1.620529
C	1.466298	0.073418	0.201210
C	3.517452	-2.380494	-0.923193
C	3.291667	1.072331	-0.941037
C	1.315839	1.228308	0.969448
C	4.891473	-2.011846	-0.440187
C	3.143034	2.227904	-0.196828
C	2.153960	2.307185	0.772549
C	-1.323429	-0.057733	-1.326558
C	-3.473742	1.080068	-0.758204
C	-5.360907	2.251387	-0.482586
C	-4.428596	1.204779	1.257949
C	-6.452018	3.081645	-1.056821
C	-3.453914	0.092041	3.097042
H	1.833367	-1.675995	-2.014589
H	3.319234	-0.920866	-2.491321
H	2.957950	-2.770535	-0.072789
H	3.626297	-3.205894	-1.630111
H	4.069890	1.028220	-1.692368
H	0.538928	1.299727	1.719369
H	3.802532	3.067365	-0.372806
H	2.030381	3.201260	1.367888
H	-1.893014	-0.200952	0.647103
H	-2.577755	0.940691	-2.559006
H	-7.217172	2.429380	-1.484525
H	-6.925767	3.692688	-0.292299
H	-6.080844	3.716109	-1.859217
H	-3.416685	-0.888174	2.621498
H	-3.720728	-0.031912	4.142733
H	-2.477800	0.574409	3.037208

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	1.776627
S1	N9	1.671330
S1	O6	1.451691
S1	O5	1.446021
F2	C20	1.341992
F3	C20	1.343612
F4	C20	1.342766
O7	C23	1.210013
O8	C28	1.428200
O8	C26	1.309429
N9	C23	1.364524
N9	H37	1.028031
N10	C23	1.383180
N10	C24	1.366978
N10	H38	1.012433
N11	C25	1.330132
N11	C24	1.321967
N12	C24	1.326464
N12	C26	1.322349
N13	C25	1.325652
N13	C26	1.322869
C14	C15	1.506935
C14	C16	1.398990
C14	C18	1.396346
C15	C17	1.531339
C15	H30	1.090396
C15	H29	1.086318
C16	C19	1.395206
C17	C20	1.502375
C17	H32	1.092184
C17	H31	1.090120
C18	C21	1.382493
C18	H33	1.082624
C19	C22	1.380287
C19	H34	1.082161
C21	C22	1.387171
C21	H35	1.081943
C22	H36	1.081236
C25	C27	1.486471
C27	H39	1.092630
C27	H41	1.088188
C27	H40	1.087339
C28	H44	1.090439
C28	H42	1.090114
C28	H43	1.086289

Solvation input


CPCM Dielectric	-0.03731833Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1853.88619633	Eh
Nuclear Repulsion	2998.70542428	Eh
Electronic Energy	-4852.59162061	Eh
One Electron Energy	-8509.35972322	Eh
Two Electron Energy	3656.76810261	Eh
Potential Energy	-3701.28554417	Eh
Kinetic Energy	1847.39934784	Eh
Virial Ratio	2.00351134
Dispersion correction	-0.024678872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.39581	24.95220	-1.44361
y	15.18707	-13.00131	2.18576
z	0.30737	-0.73999	-0.43262
μ [Debye]			6.74833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88619633	Eh
Final Single Point Energy	-1853.9108752
CPCM Dielectric	-0.03731833	Eh
Nuclear Repulsion	2998.70542428	Eh
Dispersion correction	-0.024678872	Eh

Report data

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