primisulfuron_CONF92_octanol

Title:	primisulfuron_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425640
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_CONF92_octanol
S	-2.446113	-0.044510	-1.616844
F	0.373430	4.310525	0.926336
F	0.195014	3.290825	-0.971247
F	7.016577	-1.569848	0.310283
F	5.217895	-2.477961	1.094726
O	-2.792775	-0.455933	-2.957694
O	-2.715852	1.309821	-1.175595
O	-3.474195	1.065979	2.175274
O	-1.440493	0.516534	1.429078
O	-0.691251	-2.395461	-2.034304
O	1.866568	2.836795	0.432260
O	5.255130	-0.339507	0.480925
N	-0.803559	-0.219601	-1.399302
N	1.167957	-1.433604	-1.197604
N	1.476488	0.725647	-0.373176
N	3.199751	-0.878442	-0.357686
C	-3.192983	-1.177434	-0.473606
C	-3.300918	-0.859002	0.881912
C	-3.760733	-2.332941	-0.985064
C	-3.992533	-1.726818	1.715178
C	-4.429110	-3.199960	-0.133261
C	-4.544319	-2.896872	1.212005
C	-2.627933	0.322544	1.498434
C	-0.157644	-1.409856	-1.578819
C	1.965323	-0.480282	-0.619510
C	2.305523	1.599451	0.171879
C	3.997996	0.014218	0.186386
C	3.618194	1.312005	0.486768
C	-2.942123	2.188032	2.887080
C	0.524385	3.127627	0.322794
C	5.686371	-1.613059	0.177507
H	-3.696450	-2.561093	-2.038703
H	-0.301519	0.543649	-0.940269
H	-4.088326	-1.502444	2.768970
H	-4.864647	-4.106551	-0.530029
H	-5.069455	-3.567838	1.877933
H	1.621582	-2.324793	-1.354708
H	4.285957	2.033150	0.933862
H	-3.780222	2.623357	3.422843
H	-2.532633	2.929186	2.200777
H	-2.175472	1.882774	3.598119
H	-0.125665	2.384643	0.784063
H	5.416794	-1.950581	-0.822027

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	1.774352
S1	N13	1.666123
S1	O7	1.449715
S1	O6	1.444757
F2	C30	1.336525
F3	C30	1.345236
F4	C31	1.337514
F5	C31	1.344922
O8	C29	1.431353
O8	C23	1.314141
O9	C23	1.205179
O10	C24	1.209802
O11	C30	1.377687
O11	C26	1.338469
O12	C31	1.378393
O12	C27	1.338753
N13	C24	1.366067
N13	H33	1.022402
N14	C24	1.379531
N14	C25	1.370696
N14	H37	1.012262
N15	C25	1.324351
N15	C26	1.322088
N16	C25	1.323214
N16	C27	1.315314
C17	C18	1.396595
C17	C19	1.385325
C18	C23	1.493003
C18	C20	1.387720
C19	C21	1.387090
C19	H32	1.079973
C20	C22	1.388048
C20	H34	1.081664
C21	C22	1.383790
C21	H35	1.081214
C22	H36	1.081399
C26	C28	1.380176
C27	C28	1.385182
C28	H38	1.079746
C29	H40	1.089956
C29	H41	1.089272
C29	H39	1.085799
C30	H42	1.089660
C31	H43	1.088881

Solvation input


CPCM Dielectric	-0.04169955Eh
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	-2122.26878069	Eh
Nuclear Repulsion	3578.02179629	Eh
Electronic Energy	-5700.29057699	Eh
One Electron Energy	-10038.73140363	Eh
Two Electron Energy	4338.44082664	Eh
Potential Energy	-4237.34849441	Eh
Kinetic Energy	2115.07971372	Eh
Virial Ratio	2.00339896
Dispersion correction	-0.024857847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.60724	26.77160	0.16436
y	-6.52726	5.61134	-0.91593
z	8.35875	-5.67665	2.68210
μ [Debye]			7.21601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26878069	Eh
Final Single Point Energy	-2122.29363854
CPCM Dielectric	-0.04169955	Eh
Nuclear Repulsion	3578.02179629	Eh
Dispersion correction	-0.024857847	Eh

Report data

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