primisulfuron_CONF94_octanol

Title:	primisulfuron_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425638
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_CONF94_octanol
S	-2.511359	0.102510	-1.533481
F	0.412162	4.305680	1.069087
F	0.252780	3.397461	-0.886087
F	6.952627	-1.654140	0.111554
F	5.131150	-2.586819	0.810014
O	-2.956428	-0.190017	-2.876843
O	-2.757132	1.408975	-0.955289
O	-3.253590	0.777990	2.481681
O	-1.307218	0.416532	1.446100
O	-0.779193	-2.194088	-2.256179
O	1.877232	2.820775	0.528504
O	5.210458	-0.409459	0.359768
N	-0.855735	-0.070246	-1.458864
N	1.114751	-1.302771	-1.418582
N	1.458340	0.783597	-0.437270
N	3.153141	-0.847377	-0.532199
C	-3.164375	-1.142177	-0.448465
C	-3.180293	-0.958548	0.936907
C	-3.757464	-2.251528	-1.029098
C	-3.806482	-1.913941	1.725661
C	-4.356452	-3.208238	-0.222784
C	-4.381538	-3.038437	1.150132
C	-2.471945	0.162335	1.622278
C	-0.223195	-1.245926	-1.750578
C	1.927167	-0.409620	-0.769051
C	2.297028	1.598812	0.178792
C	3.961422	-0.013329	0.085755
C	3.601161	1.264188	0.482316
C	-2.671739	1.818131	3.273976
C	0.545715	3.154235	0.403885
C	5.623112	-1.664135	-0.035606
H	-3.764907	-2.376000	-2.101897
H	-0.327661	0.652071	-0.963224
H	-3.829822	-1.795291	2.800529
H	-4.809100	-4.079085	-0.676319
H	-4.852695	-3.778830	1.782156
H	1.554945	-2.184737	-1.649056
H	4.277404	1.937067	0.988131
H	-2.350874	2.653187	2.651288
H	-1.828168	1.450630	3.857307
H	-3.457055	2.153749	3.944510
H	-0.135062	2.406038	0.810181
H	5.357593	-1.920249	-1.060219

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	1.775651
S1	N13	1.666284
S1	O7	1.449676
S1	O6	1.445088
F2	C30	1.336471
F3	C30	1.344990
F4	C31	1.337672
F5	C31	1.344785
O8	C29	1.431145
O8	C23	1.314752
O9	C23	1.205091
O10	C24	1.209867
O11	C30	1.378283
O11	C26	1.338552
O12	C31	1.378701
O12	C27	1.338691
N13	C24	1.366538
N13	H33	1.022870
N14	C24	1.379693
N14	C25	1.370996
N14	H37	1.012301
N15	C25	1.324252
N15	C26	1.321932
N16	C25	1.323156
N16	C27	1.315607
C17	C18	1.397580
C17	C19	1.385478
C18	C23	1.492605
C18	C20	1.388172
C19	C21	1.387164
C19	H32	1.080021
C20	C22	1.387953
C20	H34	1.081649
C21	C22	1.383604
C21	H35	1.081184
C22	H36	1.081492
C26	C28	1.380168
C27	C28	1.385315
C28	H38	1.079778
C29	H39	1.089960
C29	H40	1.089470
C29	H41	1.085807
C30	H42	1.090107
C31	H43	1.089003

Solvation input


CPCM Dielectric	-0.04139889Eh
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	-2122.26826176	Eh
Nuclear Repulsion	3582.57531659	Eh
Electronic Energy	-5704.84357835	Eh
One Electron Energy	-10047.83366376	Eh
Two Electron Energy	4342.99008541	Eh
Potential Energy	-4237.33924439	Eh
Kinetic Energy	2115.07098263	Eh
Virial Ratio	2.00340285
Dispersion correction	-0.024873797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.57327	25.94562	0.37235
y	-7.62619	6.40235	-1.22384
z	9.12483	-6.46004	2.66479
μ [Debye]			7.51338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26826176	Eh
Final Single Point Energy	-2122.29313556
CPCM Dielectric	-0.04139889	Eh
Nuclear Repulsion	3582.57531659	Eh
Dispersion correction	-0.024873797	Eh

Report data

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