primisulfuron_CONF191_water

Title:	primisulfuron_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425623
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_CONF191_water
S	-2.167614	-0.255754	-1.527171
F	-0.148318	3.024248	0.331703
F	0.835255	4.491661	-0.910127
F	7.193970	-1.378071	0.649547
F	5.576443	-2.076074	1.899248
O	-1.940401	-0.792908	-2.852675
O	-2.482381	1.152405	-1.370329
O	-2.734006	0.640488	1.486618
O	-4.788944	1.446254	1.125292
O	-0.609855	-2.698765	-0.934586
O	2.048609	2.933843	-0.040159
O	5.417920	-0.157888	0.778865
N	-0.783247	-0.462050	-0.618651
N	1.191200	-1.606056	-0.133883
N	1.577527	0.688957	-0.057406
N	3.289584	-0.880806	0.340796
C	-3.437233	-1.220391	-0.756598
C	-4.212089	-0.694556	0.278939
C	-3.747357	-2.444322	-1.330850
C	-5.313578	-1.417363	0.716589
C	-4.829881	-3.167917	-0.855870
C	-5.615456	-2.651672	0.160671
C	-3.946798	0.596042	0.980144
C	-0.103754	-1.650435	-0.598266
C	2.041974	-0.545358	0.053484
C	2.458440	1.663426	0.094442
C	4.135169	0.115412	0.499881
C	3.789289	1.451492	0.385098
C	-2.380796	1.807487	2.236903
C	0.812084	3.193892	-0.596018
C	5.861439	-1.466665	0.736106
H	-3.165051	-2.837353	-2.150517
H	-0.302845	0.387424	-0.315668
H	-5.933913	-1.020613	1.508725
H	-5.064961	-4.125581	-1.298105
H	-6.471667	-3.204162	0.521602
H	1.625850	-2.517088	-0.057607
H	4.500811	2.255283	0.498877
H	-1.344427	1.671709	2.527931
H	-2.996375	1.889923	3.131763
H	-2.486214	2.712564	1.641956
H	0.587722	2.595645	-1.478673
H	5.465426	-2.044218	-0.096694

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	1.770943
S1	N13	1.668664
S1	O7	1.451409
S1	O6	1.448144
F2	C30	1.346038
F3	C30	1.335442
F4	C31	1.338275
F5	C31	1.343689
O8	C29	1.431632
O8	C23	1.315050
O9	C23	1.205462
O10	C24	1.211712
O11	C30	1.380434
O11	C26	1.341655
O12	C31	1.382546
O12	C27	1.340886
N13	C24	1.369082
N13	H33	1.021857
N14	C24	1.376418
N14	C25	1.372590
N14	H37	1.012284
N15	C25	1.323458
N15	C26	1.322367
N16	C25	1.323482
N16	C27	1.316348
C17	C18	1.396152
C17	C19	1.387065
C18	C23	1.492552
C18	C20	1.388260
C19	C21	1.386021
C19	H32	1.079540
C20	C22	1.386973
C20	H34	1.081529
C21	C22	1.384555
C21	H35	1.080720
C22	H36	1.081024
C26	C28	1.378607
C27	C28	1.384889
C28	H38	1.079486
C29	H40	1.089269
C29	H41	1.088228
C29	H39	1.084986
C30	H42	1.089641
C31	H43	1.088094

Solvation input


CPCM Dielectric	-0.05548522Eh
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	-2122.26180212	Eh
Nuclear Repulsion	3538.61060089	Eh
Electronic Energy	-5660.87240301	Eh
One Electron Energy	-9958.90395340	Eh
Two Electron Energy	4298.03155039	Eh
Potential Energy	-4237.30260476	Eh
Kinetic Energy	2115.04080264	Eh
Virial Ratio	2.00341412
Dispersion correction	-0.024453632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.89304	28.49464	1.60161
y	-7.64310	6.34854	-1.29456
z	2.65029	-1.46862	1.18167
μ [Debye]			6.03503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26180212	Eh
Final Single Point Energy	-2122.28625575
CPCM Dielectric	-0.05548522	Eh
Nuclear Repulsion	3538.61060089	Eh
Dispersion correction	-0.024453632	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License