pyroxsulam_CONF56_octanol

Title:	pyroxsulam_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429170
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF56_octanol
S	2.064279	1.047292	-1.176775
F	2.754055	-2.248037	-0.161250
F	4.365829	-0.794106	-0.099821
F	4.020557	-2.100939	1.550255
O	0.971079	2.863647	0.763452
O	2.849939	2.231380	-1.451279
O	2.379667	-0.201641	-1.828010
O	-4.501587	1.052283	-1.614996
O	-4.136519	-3.011464	0.753225
N	0.514932	1.449743	-1.605183
N	-2.541077	0.135181	-1.043018
N	-1.793655	1.129051	-1.561660
N	-0.487014	-0.479993	-0.642796
N	1.041526	1.572101	2.635627
N	-2.251875	-1.903811	0.116921
C	1.987502	0.771666	0.585048
C	2.486493	-0.351643	1.243635
C	1.323253	1.741575	1.362261
C	-0.589546	0.692056	-1.281166
C	-1.749305	-0.832356	-0.484452
C	2.195068	-0.509117	2.591117
C	3.401445	-1.380707	0.609864
C	-3.894971	0.054132	-1.028327
C	1.443769	0.460841	3.226315
C	-4.442296	-1.036990	-0.409733
C	-3.558411	-1.986652	0.154148
C	0.235542	3.837012	1.502237
C	-5.928533	1.049535	-1.646378
C	-3.311275	-4.007238	1.351219
H	0.356631	2.431799	-1.801941
H	2.538746	-1.361031	3.157032
H	1.173507	0.339606	4.268159
H	-5.510581	-1.180210	-0.346556
H	0.806689	4.208147	2.352690
H	-0.717457	3.439088	1.850693
H	0.054497	4.651271	0.805950
H	-6.307799	0.181039	-2.186312
H	-6.216384	1.954239	-2.173660
H	-6.343696	1.072421	-0.637939
H	-2.693186	-3.591844	2.147574
H	-2.670081	-4.493794	0.615999
H	-3.994637	-4.740036	1.772886

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	C16	1.784905
S1	O6	1.447300
S1	N10	1.657099
S1	O7	1.443402
F2	C22	1.328906
F3	C22	1.333338
F4	C22	1.336551
O5	C27	1.426274
O5	C18	1.319714
O8	C28	1.427294
O8	C23	1.307084
O9	C29	1.424847
O9	C26	1.320357
N10	H30	1.014005
N10	C19	1.378023
N11	C23	1.356397
N11	N12	1.347370
N11	C20	1.369316
N12	C19	1.311305
N13	C19	1.338554
N13	C20	1.320080
N14	C18	1.315125
N14	C24	1.321216
N15	C26	1.309689
N15	C20	1.327495
C16	C18	1.409259
C16	C17	1.394472
C17	C22	1.515842
C17	C21	1.387600
C21	H31	1.078949
C21	C24	1.381573
C23	C25	1.368492
C24	H32	1.083134
C25	C26	1.414593
C25	H33	1.079693
C27	H36	1.086559
C27	H34	1.089596
C27	H35	1.089941
C28	H38	1.085990
C28	H37	1.090714
C28	H39	1.090795
C29	H41	1.090144
C29	H40	1.090306
C29	H42	1.087097

Solvation input


CPCM Dielectric	-0.04945926Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1943.85018948	Eh
Nuclear Repulsion	3283.94712650	Eh
Electronic Energy	-5227.79731599	Eh
One Electron Energy	-9204.85563539	Eh
Two Electron Energy	3977.05831940	Eh
Potential Energy	-3881.05388304	Eh
Kinetic Energy	1937.20369355	Eh
Virial Ratio	2.00343097
Dispersion correction	-0.021813365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.29667	33.14088	-5.15579
y	7.64195	-7.12363	0.51832
z	7.85081	-5.31483	2.53598
μ [Debye]			14.66378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85018948	Eh
Final Single Point Energy	-1943.87200285
CPCM Dielectric	-0.04945926	Eh
Nuclear Repulsion	3283.9471265	Eh
Dispersion correction	-0.021813365	Eh

Report data

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