pyroxsulam_CONF47_octanol

Title:	pyroxsulam_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429176
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_CONF47_octanol
S	1.730344	1.607835	0.905066
F	2.018737	-1.909793	1.071725
F	3.588897	-2.492318	-0.251949
F	3.873809	-0.786190	0.994660
O	1.170044	2.722460	-1.651649
O	1.910062	0.684394	1.998616
O	2.484175	2.842057	0.871763
O	-1.397321	-2.733690	0.597889
O	-5.832731	-1.200959	0.082594
N	0.137473	2.062961	0.900276
N	-1.960758	-0.569271	0.597296
N	-0.701074	-0.128085	0.761680
N	-2.158090	1.603385	0.622386
N	1.558163	0.950477	-3.017944
N	-4.142531	0.298883	0.342486
C	1.935305	0.753537	-0.654240
C	2.401435	-0.550197	-0.831370
C	1.555448	1.470616	-1.810157
C	-0.900755	1.166343	0.768831
C	-2.838337	0.478141	0.512862
C	2.402673	-1.081166	-2.114510
C	2.962790	-1.430174	0.268974
C	-2.364659	-1.859737	0.504639
C	1.957653	-0.299900	-3.162652
C	-3.704240	-2.075547	0.325258
C	-4.548949	-0.942733	0.253489
C	0.728377	3.458634	-2.789828
C	-1.726612	-4.118198	0.494441
C	-6.738995	-0.105668	-0.008023
H	-0.055870	3.023119	0.638211
H	2.742452	-2.084001	-2.319714
H	1.935562	-0.703917	-4.167496
H	-4.115192	-3.070300	0.240506
H	1.512324	3.545273	-3.542116
H	0.477862	4.447398	-2.415289
H	-0.156808	3.007151	-3.239379
H	-0.788118	-4.655651	0.593529
H	-2.171846	-4.343812	-0.475717
H	-2.403119	-4.422286	1.294105
H	-6.505554	0.540445	-0.854652
H	-6.743557	0.489335	0.905683
H	-7.721127	-0.548116	-0.153565

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	1.789768
S1	O7	1.446608
S1	N10	1.656623
S1	O6	1.442530
F2	C22	1.328789
F3	C22	1.338477
F4	C22	1.330899
O5	C18	1.319384
O5	C27	1.425648
O8	C28	1.426883
O8	C23	1.306994
O9	C26	1.320599
O9	C29	1.424496
N10	H30	1.013885
N10	C19	1.378085
N11	C20	1.369068
N11	N12	1.344794
N11	C23	1.355369
N12	C19	1.309759
N13	C20	1.319434
N13	C19	1.339158
N14	C18	1.315029
N14	C24	1.320597
N15	C20	1.327435
N15	C26	1.309468
C16	C18	1.412316
C16	C17	1.395842
C17	C21	1.388660
C17	C22	1.516653
C21	H31	1.078534
C21	C24	1.380949
C23	C25	1.368659
C24	H32	1.083249
C25	H33	1.079629
C25	C26	1.414903
C27	H34	1.089962
C27	H35	1.086596
C27	H36	1.090635
C28	H39	1.090685
C28	H37	1.086023
C28	H38	1.091028
C29	H40	1.090292
C29	H42	1.086980
C29	H41	1.090371

Solvation input


CPCM Dielectric	-0.04846021Eh
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	-1943.85170544	Eh
Nuclear Repulsion	3310.30593629	Eh
Electronic Energy	-5254.15764173	Eh
One Electron Energy	-9257.10663481	Eh
Two Electron Energy	4002.94899308	Eh
Potential Energy	-3881.06492352	Eh
Kinetic Energy	1937.21321809	Eh
Virial Ratio	2.00342682
Dispersion correction	-0.022058549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.89202	28.16356	-2.72846
y	0.71850	-3.33130	-2.61280
z	-13.99336	10.84611	-3.14725
μ [Debye]			12.49789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85170544	Eh
Final Single Point Energy	-1943.87376399
CPCM Dielectric	-0.04846021	Eh
Nuclear Repulsion	3310.30593629	Eh
Dispersion correction	-0.022058549	Eh

Report data

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