penoxsulam_CONF43_octanol

Title:	penoxsulam_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429717
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF43_octanol
S	-1.468908	0.742209	2.000615
F	-4.952058	-0.782990	-0.558351
F	-3.441018	-1.803522	0.546318
F	-4.394679	-0.027448	1.354507
F	1.799319	1.873304	-1.256063
F	2.857035	3.756445	-0.870316
O	-0.339979	2.758840	0.374404
O	-1.749289	1.932633	2.774592
O	-1.996894	-0.534689	2.418272
O	0.236470	-3.585039	-1.471087
O	4.647345	-1.049387	0.342173
N	0.186586	0.592506	2.014291
N	2.415147	-1.273353	0.291012
N	0.240847	-1.244986	0.503043
N	2.176922	-0.271815	1.156403
N	3.707284	-2.675690	-0.990664
C	-1.884365	1.020594	0.280679
C	-2.872012	0.300938	-0.413281
C	-1.132320	1.996780	-0.392474
C	-2.991114	0.470198	-1.781925
C	0.866431	-0.314191	1.236283
C	-1.257733	2.137837	-1.771988
C	-3.901662	-0.588710	0.248451
C	1.242256	-1.852490	-0.102836
C	-2.166126	1.359604	-2.453294
C	1.318309	-2.916373	-1.032618
C	3.624966	-1.701891	-0.152360
C	0.643071	3.622764	-0.164315
C	2.574525	-3.266796	-1.436975
C	1.948516	2.884006	-0.355696
C	-0.833759	-2.808518	-2.005681
C	5.950957	-1.467792	-0.068041
H	0.702317	1.405691	2.330287
H	-3.733950	-0.073825	-2.345320
H	-0.669596	2.857096	-2.322375
H	-2.259145	1.466867	-3.525395
H	0.326487	4.104861	-1.091193
H	0.789264	4.405417	0.579186
H	2.705207	-4.074443	-2.147330
H	2.349368	2.462054	0.565876
H	-1.458241	-3.494621	-2.574518
H	-0.468991	-2.028516	-2.677861
H	-1.436143	-2.356342	-1.219158
H	6.643907	-0.813379	0.452660
H	6.141943	-2.501890	0.217570
H	6.082559	-1.356482	-1.143937

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	N12	1.662305
S1	O8	1.447330
S1	C17	1.791168
S1	O9	1.443494
F2	C23	1.338658
F3	C23	1.332924
F4	C23	1.334706
F5	C30	1.361778
F6	C30	1.360658
O7	C19	1.340389
O7	C28	1.415263
O10	C31	1.426242
O10	C26	1.345268
O11	C27	1.309803
O11	C32	1.429245
N12	C21	1.374622
N12	H33	1.013460
N13	C27	1.357897
N13	C24	1.366085
N13	N15	1.344891
N14	C24	1.318700
N14	C21	1.339916
N15	C21	1.313607
N16	C27	1.287561
N16	C29	1.353419
C17	C18	1.405323
C17	C19	1.404153
C18	C20	1.384204
C18	C23	1.513123
C19	C22	1.392366
C20	C25	1.386501
C20	H34	1.079435
C22	C25	1.376591
C22	H35	1.079891
C24	C26	1.414965
C25	H36	1.081461
C26	C29	1.365423
C28	H37	1.091671
C28	C30	1.512143
C28	H38	1.089363
C29	H39	1.083502
C30	H40	1.089964
C31	H43	1.089012
C31	H42	1.092376
C31	H41	1.088251
C32	H44	1.086078
C32	H45	1.089683
C32	H46	1.089615

Solvation input


CPCM Dielectric	-0.05141574Eh
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	-2165.62136058	Eh
Nuclear Repulsion	3982.79119812	Eh
Electronic Energy	-6148.41255870	Eh
One Electron Energy	-10907.03083740	Eh
Two Electron Energy	4758.61827870	Eh
Potential Energy	-4323.84527888	Eh
Kinetic Energy	2158.22391830	Eh
Virial Ratio	2.00342756
Dispersion correction	-0.029426907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.03905	-20.47191	2.56715
y	-2.69984	4.49940	1.79956
z	-13.62694	10.27084	-3.35610
μ [Debye]			11.67349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62136058	Eh
Final Single Point Energy	-2165.65078749
CPCM Dielectric	-0.05141574	Eh
Nuclear Repulsion	3982.79119812	Eh
Dispersion correction	-0.029426907	Eh

Report data

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