Prallethrin_RS_CONF34_water

Title:	Prallethrin_RS_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462664
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF34_water
O	0.102867	-0.648252	0.897010
O	-1.267641	1.120163	0.831141
O	4.174669	-1.208835	2.942060
C	-3.415066	-0.995584	0.005355
C	-2.853087	-0.533669	-1.301352
C	-1.907527	-0.967708	-0.178004
C	-4.112464	-0.032631	0.933126
C	-4.017866	-2.380006	0.041306
C	-2.952639	0.855546	-1.786293
C	-1.035744	-0.033878	0.550921
C	-3.258192	1.225280	-3.036192
C	1.079225	0.052831	1.670944
C	-3.344620	2.677824	-3.398910
C	-3.539053	0.294490	-4.176709
C	1.786878	-0.916454	2.608199
C	2.167403	0.610504	0.785635
C	3.381103	0.218497	1.201245
C	3.253437	-0.702077	2.332668
C	1.845860	1.498354	-0.355096
C	4.716535	0.594554	0.635974
C	5.136486	-0.331948	-0.408390
C	5.459623	-1.105007	-1.270603
H	-2.888859	-1.284231	-2.082542
H	-1.453398	-1.938944	-0.333092
H	-4.002340	-0.352631	1.970716
H	-3.763191	0.993037	0.862345
H	-5.179862	-0.028248	0.705256
H	-3.970614	-2.799807	1.047895
H	-5.067590	-2.347116	-0.256353
H	-3.502428	-3.065900	-0.631799
H	-2.781911	1.648097	-1.068132
H	0.604586	0.865428	2.225018
H	1.525747	-1.953277	2.384856
H	1.556334	-0.741741	3.659297
H	-3.118775	3.328497	-2.554281
H	-2.650944	2.920624	-4.208103
H	-4.343218	2.931811	-3.764029
H	-2.828928	0.462570	-4.990233
H	-3.497314	-0.760223	-3.914382
H	-4.530696	0.490711	-4.591937
H	1.236292	0.972571	-1.093260
H	2.738907	1.859601	-0.860535
H	1.264697	2.359499	-0.020588
H	4.691923	1.608969	0.232975
H	5.464489	0.599306	1.433014
H	5.747433	-1.787015	-2.038801

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	1.429603
O1	C10	1.339279
O2	C10	1.210004
O3	C18	1.215249
C4	C6	1.518905
C4	C7	1.508112
C4	C8	1.510392
C4	C5	1.495550
C5	C6	1.531138
C5	H23	1.083919
C5	C9	1.474787
C6	H24	1.083321
C6	C10	1.470842
C7	H27	1.091459
C7	H25	1.091385
C7	H26	1.085816
C8	H28	1.091644
C8	H29	1.091606
C8	H30	1.090503
C9	H31	1.083070
C9	C11	1.338773
C11	C13	1.499639
C11	C14	1.498677
C12	C15	1.522739
C12	C16	1.509603
C12	H32	1.092060
C13	H35	1.089853
C13	H36	1.093129
C13	H37	1.093169
C14	H38	1.092863
C14	H40	1.092828
C14	H39	1.087648
C15	C18	1.507538
C15	H34	1.090175
C15	H33	1.092279
C16	C17	1.341443
C16	C19	1.480856
C17	C20	1.498108
C17	C18	1.464197
C19	H42	1.087888
C19	H43	1.091429
C19	H41	1.092203
C20	H45	1.093037
C20	H44	1.091811
C20	C21	1.457896
C21	C22	1.202268
C22	H46	1.066817

Solvation input


CPCM Dielectric	-0.03930354Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16115534	Eh
Nuclear Repulsion	1756.11492169	Eh
Electronic Energy	-2720.27607703	Eh
One Electron Energy	-4797.17505425	Eh
Two Electron Energy	2076.89897722	Eh
Potential Energy	-1923.92669057	Eh
Kinetic Energy	959.76553524	Eh
Virial Ratio	2.00457989
Dispersion correction	-0.021108588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.91583	25.09734	-1.81849
y	4.28249	-3.98150	0.30098
z	-16.32714	14.90174	-1.42540
μ [Debye]			5.92260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16115534	Eh
Final Single Point Energy	-964.18226392
CPCM Dielectric	-0.03930354	Eh
Nuclear Repulsion	1756.11492169	Eh
Dispersion correction	-0.021108588	Eh

Report data

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