primisulfuron_CONF101_octanol

Title:	primisulfuron_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425657
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF101_octanol
S	-2.493823	-0.368528	1.502148
F	0.192697	2.971827	1.699946
F	0.398780	4.408199	0.097889
F	6.725695	-1.583290	-1.386780
F	5.895477	-2.095038	0.543117
O	-2.743128	1.052430	1.356948
O	-2.884645	-1.051750	2.714139
O	-3.404857	1.519670	-2.034256
O	-1.409296	0.820367	-1.311405
O	-0.777584	-2.780459	1.389255
O	1.871824	2.840038	0.237686
O	5.214771	-0.285934	-0.558276
N	-0.846592	-0.514288	1.302712
N	1.111065	-1.679630	0.838964
N	1.454905	0.606100	0.540486
N	3.155523	-0.975122	0.152105
C	-3.214385	-1.222778	0.124012
C	-3.290640	-0.622689	-1.135673
C	-3.801236	-2.454319	0.365447
C	-3.971672	-1.285507	-2.147442
C	-4.456566	-3.113342	-0.664362
C	-4.542822	-2.529227	-1.915938
C	-2.590941	0.651340	-1.475979
C	-0.220509	-1.723893	1.196308
C	1.924953	-0.630915	0.497205
C	2.294136	1.570403	0.203265
C	3.963230	0.007374	-0.184747
C	3.599874	1.344337	-0.182581
C	-2.842021	2.756963	-2.482446
C	0.531479	3.113580	0.406055
C	5.594104	-1.606674	-0.672346
H	-3.762644	-2.902681	1.347544
H	-0.323839	0.328098	1.052216
H	-4.043039	-0.841090	-3.131207
H	-4.905422	-4.079032	-0.477579
H	-5.059445	-3.036531	-2.719465
H	1.548675	-2.590743	0.785206
H	4.274786	2.138454	-0.465598
H	-3.659556	3.304941	-2.941087
H	-2.055417	2.594047	-3.218524
H	-2.448102	3.334762	-1.646486
H	-0.122496	2.510068	-0.223469
H	4.854605	-2.243145	-1.156352

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	C17	1.774320
S1	N13	1.665650
S1	O6	1.449951
S1	O7	1.445149
F2	C30	1.344999
F3	C30	1.337391
F4	C31	1.338455
F5	C31	1.344126
O8	C29	1.431277
O8	C23	1.314583
O9	C23	1.204965
O10	C24	1.209914
O11	C30	1.378295
O11	C26	1.338471
O12	C31	1.378862
O12	C27	1.338622
N13	C24	1.366179
N13	H33	1.022562
N14	C24	1.379400
N14	C25	1.370772
N14	H37	1.012185
N15	C25	1.324018
N15	C26	1.322084
N16	C25	1.323584
N16	C27	1.315735
C17	C18	1.397400
C17	C19	1.385416
C18	C23	1.492828
C18	C20	1.388095
C19	C21	1.387183
C19	H32	1.080293
C20	C22	1.388037
C20	H34	1.081847
C21	C22	1.383862
C21	H35	1.081165
C22	H36	1.081625
C26	C28	1.380194
C27	C28	1.385461
C28	H38	1.079920
C29	H41	1.089887
C29	H40	1.089540
C29	H39	1.085815
C30	H42	1.090051
C31	H43	1.089135

Solvation input


CPCM Dielectric	-0.04213715Eh
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	-2122.26874442	Eh
Nuclear Repulsion	3577.13109793	Eh
Electronic Energy	-5699.39984235	Eh
One Electron Energy	-10036.82521820	Eh
Two Electron Energy	4337.42537585	Eh
Potential Energy	-4237.33567389	Eh
Kinetic Energy	2115.06692947	Eh
Virial Ratio	2.00340501
Dispersion correction	-0.024878686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.34344	27.24097	-0.10247
y	-4.56342	4.16649	-0.39693
z	-13.29541	9.41725	-3.87815
μ [Debye]			9.91240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26874442	Eh
Final Single Point Energy	-2122.29362311
CPCM Dielectric	-0.04213715	Eh
Nuclear Repulsion	3577.13109793	Eh
Dispersion correction	-0.024878686	Eh

Report data

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