Prallethrin_RS_CONF3_water

Title:	Prallethrin_RS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462662
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_CONF3_water
O	-0.174871	-0.735484	0.983716
O	-1.417173	1.130267	0.987536
O	4.007572	-1.506712	2.756602
C	-3.751350	-0.697297	0.066156
C	-3.052050	-0.297704	-1.184830
C	-2.247022	-0.882700	-0.014648
C	-4.374953	0.331013	0.977075
C	-4.532468	-1.990436	0.034735
C	-2.904222	1.113494	-1.615409
C	-1.283001	-0.036644	0.698079
C	-2.027552	1.534381	-2.531674
C	0.911313	-0.096886	1.658197
C	-1.977670	2.966378	-2.965781
C	-1.038115	0.631506	-3.201866
C	1.623452	-1.093197	2.562539
C	1.962415	0.357081	0.675677
C	3.177309	-0.104602	1.008478
C	3.078736	-0.971480	2.184245
C	1.619592	1.220223	-0.477372
C	4.476667	0.177901	0.315567
C	4.567600	-0.489224	-0.977668
C	4.620963	-1.034839	-2.047714
H	-3.128127	-1.010562	-2.000823
H	-1.915387	-1.904424	-0.154653
H	-3.889856	1.302268	0.959358
H	-5.416604	0.481220	0.687433
H	-4.372448	-0.023028	2.009352
H	-4.594510	-2.432614	1.030729
H	-5.551416	-1.812088	-0.313826
H	-4.077856	-2.725724	-0.629912
H	-3.583692	1.840817	-1.182039
H	0.547300	0.762424	2.225612
H	1.290615	-2.115578	2.369237
H	1.474646	-0.895889	3.624081
H	-2.106660	3.052856	-4.047751
H	-2.746516	3.570469	-2.484645
H	-1.004968	3.409042	-2.735799
H	-0.044061	1.084126	-3.203875
H	-0.959794	-0.347203	-2.731351
H	-1.305332	0.477483	-4.251117
H	1.010020	2.069418	-0.165743
H	1.031679	0.656700	-1.205803
H	2.503473	1.597585	-0.987849
H	4.598570	1.254336	0.169986
H	5.309357	-0.140837	0.946484
H	4.665552	-1.521041	-2.996115

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	1.429170
O1	C10	1.340865
O2	C10	1.209739
O3	C18	1.215237
C4	C7	1.508667
C4	C6	1.517862
C4	C8	1.511073
C4	C5	1.487838
C5	C6	1.536104
C5	H23	1.086185
C5	C9	1.482812
C6	C10	1.467354
C6	H24	1.083283
C7	H25	1.085804
C7	H26	1.091555
C7	H27	1.091305
C8	H28	1.091501
C8	H29	1.091585
C8	H30	1.090448
C9	H31	1.085582
C9	C11	1.336128
C11	C13	1.497182
C11	C14	1.497774
C12	C16	1.508724
C12	H32	1.092190
C12	C15	1.522371
C13	H37	1.093157
C13	H36	1.089744
C13	H35	1.093058
C14	H40	1.093643
C14	H38	1.092251
C14	H39	1.088756
C15	C18	1.508567
C15	H34	1.089929
C15	H33	1.092433
C16	C17	1.341594
C16	C19	1.480562
C17	C20	1.499421
C17	C18	1.464111
C19	H42	1.092617
C19	H43	1.088225
C19	H41	1.090790
C20	H44	1.093054
C20	C21	1.458006
C20	H45	1.092256
C21	C22	1.202307
C22	H46	1.066698

Solvation input


CPCM Dielectric	-0.03918658Eh
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	-964.16016330	Eh
Nuclear Repulsion	1805.82093993	Eh
Electronic Energy	-2769.98110323	Eh
One Electron Energy	-4896.53634742	Eh
Two Electron Energy	2126.55524419	Eh
Potential Energy	-1923.93341285	Eh
Kinetic Energy	959.77324955	Eh
Virial Ratio	2.00457078
Dispersion correction	-0.023427280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.03284	19.45472	-1.57812
y	6.46301	-6.09275	0.37027
z	-14.24500	12.83739	-1.40760
μ [Debye]			5.45683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1601633	Eh
Final Single Point Energy	-964.18359058
CPCM Dielectric	-0.03918658	Eh
Nuclear Repulsion	1805.82093993	Eh
Dispersion correction	-0.023427280	Eh

Report data

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