primisulfuron_CONF91_water

Title:	primisulfuron_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425609
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_CONF91_water
S	-1.482543	-2.411093	0.741284
F	3.585762	5.780049	2.501788
F	1.627594	5.517144	1.626344
F	3.274223	-1.559348	-2.490623
F	2.493866	-2.090327	-0.548266
O	-1.856311	-3.036369	1.991312
O	-0.707105	-3.156560	-0.232270
O	-1.729788	-2.030908	-3.303262
O	-0.780488	-0.600906	-1.869874
O	-2.054475	-0.067971	2.429451
O	3.243987	4.018877	1.304523
O	3.279650	-0.038795	-0.957479
N	-0.546354	-1.072389	1.066826
N	-0.185128	1.072219	1.897235
N	1.523538	2.536369	1.599035
N	1.539734	0.480854	0.447141
C	-2.951682	-1.806210	-0.046129
C	-2.943352	-1.456342	-1.398703
C	-4.129411	-1.815656	0.683287
C	-4.143850	-1.117649	-2.005928
C	-5.316940	-1.450643	0.065895
C	-5.323591	-1.105660	-1.274282
C	-1.689424	-1.323709	-2.195809
C	-1.000393	-0.034962	1.831269
C	1.007715	1.359439	1.281856
C	2.671260	2.837872	1.029808
C	2.691952	0.817689	-0.107760
C	3.339450	2.008629	0.144164
C	-0.614067	-1.918191	-4.195582
C	2.647665	4.870239	2.216655
C	2.555520	-1.102669	-1.460654
H	-4.136897	-2.112229	1.721519
H	0.297790	-0.933651	0.506043
H	-4.161364	-0.841869	-3.051488
H	-6.234870	-1.449600	0.636330
H	-6.248767	-0.828937	-1.760291
H	-0.537874	1.801544	2.503716
H	4.278390	2.275254	-0.316903
H	-0.863536	-2.526321	-5.058952
H	0.295367	-2.304220	-3.735600
H	-0.459115	-0.886953	-4.508557
H	2.304613	4.381398	3.126104
H	1.552548	-0.832140	-1.788530

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	1.773210
S1	N13	1.665700
S1	O7	1.450804
S1	O6	1.446804
F2	C30	1.337565
F3	C30	1.344432
F4	C31	1.336385
F5	C31	1.346002
O8	C29	1.433099
O8	C23	1.314615
O9	C23	1.206169
O10	C24	1.212436
O11	C30	1.382896
O11	C26	1.340991
O12	C31	1.381802
O12	C27	1.342005
N13	C24	1.366301
N13	H33	1.022890
N14	C24	1.376539
N14	C25	1.372611
N14	H37	1.012010
N15	C25	1.323571
N15	C26	1.316127
N16	C25	1.323520
N16	C27	1.322490
C17	C18	1.397116
C17	C19	1.385346
C18	C23	1.491746
C18	C20	1.387311
C19	C21	1.387311
C19	H32	1.079786
C20	C22	1.388250
C20	H34	1.081461
C21	C22	1.383883
C21	H35	1.080737
C22	H36	1.081079
C26	C28	1.385095
C27	C28	1.378788
C28	H38	1.079481
C29	H40	1.089804
C29	H41	1.088768
C29	H39	1.085110
C30	H42	1.088002
C31	H43	1.089331

Solvation input


CPCM Dielectric	-0.05080095Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2122.26361937	Eh
Nuclear Repulsion	3577.91138124	Eh
Electronic Energy	-5700.17500061	Eh
One Electron Energy	-10038.70656436	Eh
Two Electron Energy	4338.53156376	Eh
Potential Energy	-4237.30201281	Eh
Kinetic Energy	2115.03839344	Eh
Virial Ratio	2.00341612
Dispersion correction	-0.024965748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.36959	22.53066	-0.83894
y	-11.27042	13.25911	1.98869
z	-12.46119	10.38088	-2.08032
μ [Debye]			7.61964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26361937	Eh
Final Single Point Energy	-2122.28858512
CPCM Dielectric	-0.05080095	Eh
Nuclear Repulsion	3577.91138124	Eh
Dispersion correction	-0.024965748	Eh

Report data

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