primisulfuron_CONF87_octanol

Title:	primisulfuron_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425645
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_CONF87_octanol
S	-1.552227	-2.425160	0.744241
F	3.447543	5.841518	2.276924
F	1.482598	5.472915	1.452722
F	3.292662	-1.698754	-2.418336
F	2.545479	-2.155613	-0.443199
O	-1.972046	-3.041956	1.981098
O	-0.778784	-3.180230	-0.223147
O	-1.669407	-2.276263	-3.180976
O	-0.715424	-0.668120	-1.951968
O	-2.059878	-0.084899	2.474621
O	3.149471	4.030219	1.147109
O	3.253975	-0.104784	-0.966304
N	-0.589584	-1.106877	1.081527
N	-0.183414	1.028079	1.914100
N	1.483048	2.514119	1.525767
N	1.522227	0.422785	0.443327
C	-2.974507	-1.753181	-0.069145
C	-2.908716	-1.398546	-1.416993
C	-4.161140	-1.661909	0.640159
C	-4.058469	-0.942003	-2.043621
C	-5.297560	-1.186058	0.003464
C	-5.244706	-0.825168	-1.332224
C	-1.631992	-1.412398	-2.193128
C	-1.016572	-0.068344	1.862322
C	0.986067	1.316963	1.259696
C	2.609518	2.826311	0.922504
C	2.657167	0.766154	-0.142958
C	3.279951	1.982294	0.052246
C	-0.504387	-2.385901	-4.006458
C	2.540259	4.887472	2.039757
C	2.566139	-1.215566	-1.404595
H	-4.211736	-1.960966	1.676772
H	0.271817	-0.996317	0.541712
H	-4.029626	-0.661510	-3.088154
H	-6.223297	-1.105265	0.555948
H	-6.130628	-0.455467	-1.830300
H	-0.524164	1.766916	2.516485
H	4.203353	2.253831	-0.437097
H	0.336738	-2.780873	-3.436872
H	-0.233263	-1.429365	-4.450041
H	-0.762312	-3.089807	-4.791705
H	2.234144	4.416811	2.972999
H	1.552389	-0.997141	-1.738749

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	1.770885
S1	N13	1.666827
S1	O7	1.450581
S1	O6	1.444472
F2	C30	1.337765
F3	C30	1.343875
F4	C31	1.337526
F5	C31	1.344767
O8	C29	1.432031
O8	C23	1.312824
O9	C23	1.205075
O10	C24	1.209823
O11	C30	1.379436
O11	C26	1.338429
O12	C31	1.378062
O12	C27	1.338884
N13	C24	1.367666
N13	H33	1.022563
N14	C24	1.378034
N14	C25	1.370906
N14	H37	1.012353
N15	C25	1.323241
N15	C26	1.315418
N16	C25	1.324190
N16	C27	1.322770
C17	C18	1.395274
C17	C19	1.385475
C18	C23	1.494189
C18	C20	1.386732
C19	C21	1.386818
C19	H32	1.080075
C20	C22	1.388126
C20	H34	1.081923
C21	C22	1.384593
C21	H35	1.081090
C22	H36	1.081488
C26	C28	1.385350
C27	C28	1.380203
C28	H38	1.079750
C29	H39	1.089919
C29	H40	1.088685
C29	H41	1.085644
C30	H42	1.089114
C31	H43	1.089522

Solvation input


CPCM Dielectric	-0.04132280Eh
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	-2122.26823490	Eh
Nuclear Repulsion	3586.18637457	Eh
Electronic Energy	-5708.45460947	Eh
One Electron Energy	-10055.01274528	Eh
Two Electron Energy	4346.55813581	Eh
Potential Energy	-4237.34752315	Eh
Kinetic Energy	2115.07928825	Eh
Virial Ratio	2.00339890
Dispersion correction	-0.025230795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.64085	21.94636	-0.69449
y	-11.64662	13.41007	1.76345
z	-11.88051	9.99835	-1.88216
μ [Debye]			6.78930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.2682349	Eh
Final Single Point Energy	-2122.2934657
CPCM Dielectric	-0.0413228	Eh
Nuclear Repulsion	3586.18637457	Eh
Dispersion correction	-0.025230795	Eh

Report data

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