Prallethrin_RS_CONF3_octanol

Title:	Prallethrin_RS_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405598
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF3_octanol
O	-0.170073	-0.729532	0.982468
O	-1.411718	1.135391	0.975743
O	3.996941	-1.500290	2.792496
C	-3.744514	-0.698565	0.070166
C	-3.049518	-0.296397	-1.183403
C	-2.240840	-0.881680	-0.017186
C	-4.363453	0.328267	0.986244
C	-4.527079	-1.991053	0.037544
C	-2.904110	1.115314	-1.612898
C	-1.276712	-0.030980	0.694075
C	-2.045808	1.536124	-2.546173
C	0.913415	-0.091229	1.659650
C	-2.001754	2.969092	-2.978097
C	-1.070739	0.633490	-3.238276
C	1.615074	-1.084358	2.575838
C	1.973496	0.350911	0.680637
C	3.183812	-0.112617	1.025192
C	3.075796	-0.969857	2.210093
C	1.638725	1.204981	-0.482544
C	4.490650	0.154258	0.339979
C	4.569978	-0.487555	-0.966493
C	4.631087	-1.002072	-2.050981
H	-3.132054	-1.006947	-2.001068
H	-1.906312	-1.902804	-0.157728
H	-3.859698	1.290286	0.988882
H	-5.399475	0.501453	0.687479
H	-4.379144	-0.038601	2.014376
H	-4.582365	-2.440392	1.031282
H	-5.549137	-1.811990	-0.302845
H	-4.079286	-2.724689	-0.634375
H	-3.571599	1.843767	-1.163228
H	0.547990	0.774264	2.217532
H	1.280585	-2.106909	2.384250
H	1.457373	-0.882702	3.635700
H	-2.154995	3.060353	-4.057030
H	-2.758328	3.574829	-2.479212
H	-1.023750	3.411132	-2.768212
H	-0.072369	1.078521	-3.247272
H	-0.992998	-0.351724	-2.780328
H	-1.350597	0.492232	-4.286600
H	1.020781	2.053175	-0.183987
H	1.063429	0.633452	-1.214937
H	2.526268	1.585259	-0.985832
H	4.640292	1.230591	0.218718
H	5.313126	-0.198651	0.966951
H	4.679192	-1.460894	-3.012458

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.428269
O1	C10	1.340073
O2	C10	1.207470
O3	C18	1.212048
C4	C7	1.508863
C4	C6	1.517299
C4	C8	1.511290
C4	C5	1.488689
C5	C6	1.535115
C5	H23	1.086402
C5	C9	1.482747
C6	C10	1.469396
C6	H24	1.083677
C7	H25	1.085936
C7	H26	1.092060
C7	H27	1.091739
C8	H28	1.092006
C8	H29	1.092031
C8	H30	1.090970
C9	H31	1.085536
C9	C11	1.335951
C11	C13	1.497296
C11	C14	1.498170
C12	C16	1.509214
C12	H32	1.092633
C12	C15	1.522508
C13	H37	1.093592
C13	H36	1.090049
C13	H35	1.093576
C14	H40	1.094193
C14	H38	1.093104
C14	H39	1.089223
C15	C18	1.510162
C15	H34	1.090340
C15	H33	1.092794
C16	C17	1.341060
C16	C19	1.481384
C17	C20	1.499521
C17	C18	1.466465
C19	H42	1.092708
C19	H43	1.088872
C19	H41	1.091066
C20	H44	1.093430
C20	C21	1.457767
C20	H45	1.092751
C21	C22	1.201905
C22	H46	1.066428

Solvation input


CPCM Dielectric	-0.03165531Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16990741	Eh
Nuclear Repulsion	1804.34059293	Eh
Electronic Energy	-2768.51050034	Eh
One Electron Energy	-4893.54700894	Eh
Two Electron Energy	2125.03650860	Eh
Potential Energy	-1923.93915370	Eh
Kinetic Energy	959.76924629	Eh
Virial Ratio	2.00458512
Dispersion correction	-0.023331841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.06322	19.58875	-1.47447
y	6.41097	-6.05637	0.35460
z	-14.36036	13.05119	-1.30917
μ [Debye]			5.09231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16990741	Eh
Final Single Point Energy	-964.19323925
CPCM Dielectric	-0.03165531	Eh
Nuclear Repulsion	1804.34059293	Eh
Dispersion correction	-0.023331841	Eh

Report data

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