prosulfuron_CONF431_octanol

Title:	prosulfuron_CONF431_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427097
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_CONF431_octanol
S	1.399212	1.662340	1.619735
F	0.248482	-2.648993	0.274769
F	1.908581	-3.695171	-0.606111
F	0.277766	-3.026640	-1.843628
O	1.582265	0.666350	2.659209
O	1.170727	3.037959	2.004951
O	0.116481	2.755339	-0.791631
O	-5.515141	-0.986510	-1.218332
N	0.083759	1.092805	0.753487
N	-1.612229	1.307139	-0.829556
N	-2.134656	-0.358939	0.707619
N	-3.573321	0.184921	-1.070149
N	-4.172375	-1.491641	0.476035
C	3.215606	0.412642	-0.083567
C	2.622363	-0.952064	0.151168
C	2.737283	1.613253	0.454133
C	1.749657	-1.373184	-1.034001
C	4.305553	0.502616	-0.946282
C	3.316850	2.838997	0.143289
C	1.050011	-2.683532	-0.802896
C	4.893684	1.716175	-1.261833
C	4.398483	2.890292	-0.716783
C	-0.429959	1.793003	-0.304689
C	-2.460067	0.338743	-0.366942
C	-3.035567	-1.264384	1.100900
C	-4.384736	-0.742841	-0.604522
C	-2.716236	-2.050273	2.320521
C	-5.846031	-0.230377	-2.383058
H	3.444950	-1.659886	0.266752
H	2.059592	-0.994478	1.079108
H	0.990544	-0.618784	-1.244249
H	2.353246	-1.464727	-1.939244
H	4.705919	-0.407798	-1.376073
H	2.930278	3.754582	0.566653
H	5.741097	1.742786	-1.934039
H	4.848383	3.843894	-0.956629
H	-0.484074	0.332925	1.156423
H	-1.943118	1.815125	-1.640459
H	-1.823416	-2.654750	2.156164
H	-2.498187	-1.382058	3.154136
H	-3.538981	-2.705508	2.592798
H	-5.122067	-0.389347	-3.181891
H	-5.914096	0.834545	-2.162353
H	-6.818860	-0.594883	-2.700952

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	1.775238
S1	N9	1.674865
S1	O5	1.451210
S1	O6	1.446694
F2	C20	1.343504
F3	C20	1.341373
F4	C20	1.340600
O7	C23	1.209049
O8	C28	1.427520
O8	C26	1.309180
N9	C23	1.368912
N9	H37	1.030635
N10	C23	1.381778
N10	C24	1.367710
N10	H38	1.012473
N11	C25	1.336466
N11	C24	1.321868
N12	C24	1.325706
N12	C26	1.317553
N13	C26	1.331691
N13	C25	1.316979
C14	C15	1.506473
C14	C16	1.399779
C14	C18	1.392967
C15	C17	1.530877
C15	H29	1.091339
C15	H30	1.086086
C16	C19	1.391032
C17	C20	1.503305
C17	H32	1.091863
C17	H31	1.090677
C18	C21	1.384990
C18	H33	1.083451
C19	C22	1.382854
C19	H34	1.080264
C21	C22	1.385949
C21	H35	1.081979
C22	H36	1.081338
C25	C27	1.485621
C27	H39	1.090657
C27	H40	1.090399
C27	H41	1.086452
C28	H42	1.089738
C28	H43	1.089680
C28	H44	1.086424

Solvation input


CPCM Dielectric	-0.03936664Eh
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	-1853.88927058	Eh
Nuclear Repulsion	3075.20033932	Eh
Electronic Energy	-4929.08960990	Eh
One Electron Energy	-8662.21772133	Eh
Two Electron Energy	3733.12811143	Eh
Potential Energy	-3701.28259057	Eh
Kinetic Energy	1847.39331999	Eh
Virial Ratio	2.00351628
Dispersion correction	-0.025066679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43081	3.40263	-0.02819
y	8.02002	-8.52626	-0.50624
z	-3.63795	1.10462	-2.53333
μ [Debye]			6.56690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88927058	Eh
Final Single Point Energy	-1853.91433726
CPCM Dielectric	-0.03936664	Eh
Nuclear Repulsion	3075.20033932	Eh
Dispersion correction	-0.025066679	Eh

Report data

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