penthiopyrad_2_CONF362_octanol

Title:	penthiopyrad_2_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/218300
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20F3N3OS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

44
penthiopyrad_2_CONF362_octanol
S	3.594664	-1.228612	2.194023
F	-3.640033	1.539812	1.225977
F	-2.606642	2.846572	-0.141116
F	-4.634493	2.262888	-0.535418
O	-0.777656	0.949865	1.116994
N	0.159692	-0.963417	0.360700
N	-3.067311	-0.822009	-2.348850
N	-3.718311	0.219173	-1.855672
C	3.048840	-1.382919	-0.557920
C	4.170925	-0.396354	-0.903807
C	3.834090	1.085051	-0.733953
C	2.533457	-1.187596	0.835145
C	3.507043	-2.823557	-0.786458
C	5.058288	1.933613	-1.059676
C	2.645391	1.508496	-1.588899
C	1.247695	-0.977053	1.250077
C	1.120279	-0.829968	2.664370
C	2.313396	-0.940039	3.297267
C	-0.789913	0.004138	0.349371
C	-1.845864	-0.158175	-0.662090
C	-2.995740	0.639053	-0.841925
C	-1.947657	-1.094383	-1.673098
C	-3.463093	1.824708	-0.067040
C	-3.621936	-1.560015	-3.460610
H	2.210608	-1.194531	-1.235237
H	4.467208	-0.577118	-1.943309
H	5.053419	-0.635437	-0.298487
H	3.574863	1.261220	0.315954
H	2.709695	-3.535182	-0.567863
H	3.808850	-2.970478	-1.824980
H	4.361092	-3.078004	-0.155505
H	5.912427	1.662393	-0.435511
H	5.361649	1.810387	-2.102730
H	4.860986	2.995320	-0.899337
H	1.723318	1.002354	-1.298527
H	2.459063	2.580251	-1.497136
H	2.820509	1.295040	-2.646867
H	0.184364	-0.662654	3.176185
H	0.085145	-1.734796	-0.282228
H	2.508004	-0.874615	4.356790
H	-1.311762	-1.917798	-1.958400
H	-4.425005	-2.211973	-3.121380
H	-2.839955	-2.161179	-3.914913
H	-4.009192	-0.863200	-4.198849

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	C12	1.724643
S1	C18	1.715246
F2	C23	1.335802
F3	C23	1.335366
F4	C23	1.335499
O5	C19	1.218111
N6	C16	1.405321
N6	C19	1.355744
N6	H39	1.006945
N7	C24	1.445085
N7	C22	1.335834
N7	N8	1.323286
N8	C21	1.313808
C9	C10	1.533631
C9	C13	1.528927
C9	C12	1.498132
C9	H25	1.094021
C10	C11	1.528682
C10	H27	1.096526
C10	H26	1.095912
C11	C14	1.524734
C11	C15	1.524219
C11	H28	1.095691
C12	C16	1.367363
C13	H31	1.091900
C13	H30	1.091422
C13	H29	1.090852
C14	H33	1.093240
C14	H32	1.092106
C14	H34	1.091723
C15	H37	1.093401
C15	H36	1.091695
C15	H35	1.091199
C16	C17	1.427618
C17	C18	1.355065
C17	H38	1.079762
C18	H40	1.079232
C19	C20	1.471201
C20	C21	1.410719
C20	C22	1.381660
C21	C23	1.491524
C22	H41	1.078783
C24	H42	1.088598
C24	H44	1.086515
C24	H43	1.085948

Solvation input


CPCM Dielectric	-0.03806365Eh
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	-1559.13082647	Eh
Nuclear Repulsion	2329.57389924	Eh
Electronic Energy	-3888.70472571	Eh
One Electron Energy	-6771.25077075	Eh
Two Electron Energy	2882.54604504	Eh
Potential Energy	-3112.93876767	Eh
Kinetic Energy	1553.80794119	Eh
Virial Ratio	2.00342570
Dispersion correction	-0.021995106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.06573	-45.20439	0.86134
y	-16.12373	12.50583	-3.61789
z	-18.80819	16.19696	-2.61122
μ [Debye]			11.55038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1559.13082647	Eh
CPCM Dielectric	-0.03806365	Eh
Nuclear Repulsion	2329.57389924	Eh
Dispersion correction	-0.021995106	Eh

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