primisulfuron_CONF89_octanol

Title:	primisulfuron_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425643
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_CONF89_octanol
S	-2.407286	-0.130063	-1.657686
F	0.364166	4.313095	0.837637
F	0.131373	3.190964	-0.994784
F	7.053625	-1.521488	0.391389
F	5.279185	-2.411589	1.248967
O	-2.700219	-0.612206	-2.987847
O	-2.684496	1.248333	-1.303938
O	-3.603445	1.234984	1.963925
O	-1.533791	0.600764	1.406703
O	-0.664889	-2.513986	-1.853851
O	1.864686	2.838840	0.365440
O	5.280717	-0.304448	0.533231
N	-0.776726	-0.302848	-1.358758
N	1.184055	-1.511804	-1.043389
N	1.484241	0.687463	-0.329914
N	3.220469	-0.900879	-0.253753
C	-3.212302	-1.191395	-0.485307
C	-3.376949	-0.789402	0.841477
C	-3.762586	-2.374840	-0.949857
C	-4.108383	-1.601665	1.696474
C	-4.471229	-3.185580	-0.075530
C	-4.643409	-2.799179	1.242443
C	-2.726419	0.428216	1.410509
C	-0.134073	-1.503929	-1.451042
C	1.980201	-0.525139	-0.522712
C	2.312048	1.593880	0.161415
C	4.017240	0.024183	0.235276
C	3.630617	1.332681	0.474314
C	-3.102317	2.409267	2.610316
C	0.514302	3.101953	0.293312
C	5.721947	-1.585424	0.283410
H	-3.652545	-2.667609	-1.983763
H	-0.282773	0.485908	-0.934583
H	-4.249536	-1.310834	2.728894
H	-4.893846	-4.114254	-0.433289
H	-5.200456	-3.426578	1.924863
H	1.639168	-2.410120	-1.145598
H	4.297451	2.079788	0.878126
H	-2.395659	2.158813	3.400685
H	-3.968329	2.902247	3.041453
H	-2.629257	3.080212	1.893055
H	-0.103449	2.372773	0.816911
H	5.439422	-1.973604	-0.693983

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	1.774528
S1	N13	1.666715
S1	O7	1.449813
S1	O6	1.444853
F2	C30	1.336299
F3	C30	1.346755
F4	C31	1.337578
F5	C31	1.345692
O8	C29	1.431045
O8	C23	1.313894
O9	C23	1.205051
O10	C24	1.210056
O11	C30	1.377668
O11	C26	1.338538
O12	C31	1.377677
O12	C27	1.339085
N13	C24	1.365326
N13	H33	1.022766
N14	C24	1.379748
N14	C25	1.370570
N14	H37	1.012199
N15	C25	1.324217
N15	C26	1.322218
N16	C25	1.323550
N16	C27	1.315193
C17	C18	1.396088
C17	C19	1.385338
C18	C23	1.493178
C18	C20	1.387727
C19	C21	1.387055
C19	H32	1.080178
C20	C22	1.387961
C20	H34	1.081849
C21	C22	1.384198
C21	H35	1.081218
C22	H36	1.081493
C26	C28	1.380129
C27	C28	1.385202
C28	H38	1.079769
C29	H41	1.090145
C29	H39	1.089392
C29	H40	1.085765
C30	H42	1.089714
C31	H43	1.088945

Solvation input


CPCM Dielectric	-0.04187748Eh
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	-2122.26884263	Eh
Nuclear Repulsion	3576.64345516	Eh
Electronic Energy	-5698.91229779	Eh
One Electron Energy	-10035.98605142	Eh
Two Electron Energy	4337.07375363	Eh
Potential Energy	-4237.34194003	Eh
Kinetic Energy	2115.07309740	Eh
Virial Ratio	2.00340213
Dispersion correction	-0.024891554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.19967	27.26687	0.06719
y	-5.80088	5.07475	-0.72613
z	7.82946	-5.16262	2.66685
μ [Debye]			7.02744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26884263	Eh
Final Single Point Energy	-2122.29373418
CPCM Dielectric	-0.04187748	Eh
Nuclear Repulsion	3576.64345516	Eh
Dispersion correction	-0.024891554	Eh

Report data

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