Prallethrin_RS_CONF50_water

Title:	Prallethrin_RS_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462673
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_CONF50_water
O	-0.193818	-0.726545	1.073232
O	-1.422177	1.146279	1.066259
O	4.072038	-1.444226	2.650227
C	-3.770682	-0.618948	0.086763
C	-2.989919	-0.326523	-1.148977
C	-2.278211	-0.875908	0.102002
C	-4.402184	0.480365	0.904972
C	-4.611535	-1.874962	0.069489
C	-2.746062	1.042921	-1.651408
C	-1.301529	-0.026217	0.793637
C	-2.053494	1.342906	-2.755658
C	0.909787	-0.073291	1.704081
C	-1.917761	2.761613	-3.218347
C	-1.364533	0.332855	-3.620739
C	1.676516	-1.067437	2.564819
C	1.910162	0.412313	0.682131
C	3.145776	-0.030890	0.960085
C	3.111249	-0.916674	2.125929
C	1.507499	1.295581	-0.437100
C	4.413956	0.280753	0.223112
C	4.532235	-0.485667	-1.011514
C	4.599889	-1.121144	-2.029788
H	-3.063194	-1.085065	-1.921153
H	-1.983956	-1.916312	0.033469
H	-4.492567	0.171085	1.947599
H	-3.866663	1.424169	0.888079
H	-5.410798	0.669014	0.533081
H	-4.148893	-2.668264	-0.518660
H	-4.765644	-2.255023	1.081093
H	-5.592769	-1.669522	-0.362231
H	-3.191709	1.863448	-1.099904
H	0.555480	0.772103	2.297980
H	1.352201	-2.093290	2.375849
H	1.571597	-0.882773	3.633860
H	-2.427678	3.461275	-2.556568
H	-0.866488	3.054622	-3.277242
H	-2.328440	2.886634	-4.223676
H	-1.373981	-0.674799	-3.210268
H	-1.824042	0.295769	-4.611911
H	-0.321280	0.616214	-3.778432
H	2.360648	1.627418	-1.025365
H	0.980722	2.175534	-0.065133
H	0.821174	0.777335	-1.112400
H	4.462100	1.346363	-0.013143
H	5.273816	0.070181	0.863038
H	4.675767	-1.684108	-2.932693

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	C10	1.340021
O1	C12	1.429215
O2	C10	1.209804
O3	C18	1.215037
C4	C6	1.514507
C4	C8	1.511590
C4	C5	1.490690
C4	C7	1.508890
C5	H23	1.084901
C5	C6	1.540552
C5	C9	1.478946
C6	C10	1.467733
C6	H24	1.083385
C7	H26	1.085281
C7	H27	1.091418
C7	H25	1.091281
C8	H29	1.091576
C8	H30	1.091516
C8	H28	1.090543
C9	H31	1.084446
C9	C11	1.337539
C11	C13	1.498411
C11	C14	1.497743
C12	C15	1.522192
C12	H32	1.092218
C12	C16	1.510279
C13	H35	1.089722
C13	H37	1.093149
C13	H36	1.092931
C14	H39	1.093136
C14	H38	1.088091
C14	H40	1.092491
C15	C18	1.507917
C15	H34	1.089935
C15	H33	1.092366
C16	C19	1.481546
C16	C17	1.341801
C17	C18	1.464581
C17	C20	1.499510
C19	H42	1.090949
C19	H43	1.093458
C19	H41	1.088134
C20	H45	1.092339
C20	H44	1.092547
C20	C21	1.457975
C21	C22	1.202202
C22	H46	1.066735

Solvation input


CPCM Dielectric	-0.03890174Eh
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	-964.16074102	Eh
Nuclear Repulsion	1797.63229157	Eh
Electronic Energy	-2761.79303259	Eh
One Electron Energy	-4880.19525839	Eh
Two Electron Energy	2118.40222580	Eh
Potential Energy	-1923.92713452	Eh
Kinetic Energy	959.76639349	Eh
Virial Ratio	2.00457856
Dispersion correction	-0.022781955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.80380	20.13588	-1.66791
y	6.15433	-5.78659	0.36774
z	-15.29108	13.91862	-1.37246
μ [Debye]			5.56926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16074102	Eh
Final Single Point Energy	-964.18352298
CPCM Dielectric	-0.03890174	Eh
Nuclear Repulsion	1797.63229157	Eh
Dispersion correction	-0.022781955	Eh

Report data

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