Prallethrin_RR_CONF93_gas

Title:	Prallethrin_RR_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445830
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_RR_CONF93_gas
O	0.173708	-0.897971	-0.288145
O	-0.361381	-2.783584	0.797259
O	4.027945	0.348311	-2.431225
C	-2.231959	0.233177	1.324988
C	-2.524242	0.105425	-0.142580
C	-1.996302	-1.088441	0.615790
C	-1.077351	1.101469	1.762335
C	-3.384591	0.259999	2.299781
C	-3.905217	0.073212	-0.674013
C	-0.660789	-1.689608	0.399264
C	-4.466917	0.995677	-1.457714
C	1.498345	-1.359004	-0.559971
C	-5.875517	0.841012	-1.947773
C	-3.778024	2.245270	-1.915152
C	1.964032	-0.827899	-1.910075
C	2.474092	-0.790876	0.443092
C	3.457413	-0.108506	-0.155823
C	3.271972	-0.116264	-1.617578
C	2.300627	-1.031364	1.897644
C	4.617385	0.592612	0.486243
C	4.192238	1.651169	1.392674
C	3.822236	2.510348	2.144124
H	-1.794170	0.589884	-0.781389
H	-2.722004	-1.856061	0.863533
H	-0.647667	0.737362	2.698421
H	-1.432681	2.117214	1.944507
H	-0.279837	1.163994	1.025875
H	-4.201909	-0.396170	2.004397
H	-3.791190	1.269523	2.380295
H	-3.054559	-0.048516	3.293169
H	-4.507368	-0.787712	-0.397797
H	1.515844	-2.451019	-0.520794
H	1.248919	-0.115345	-2.325556
H	2.107724	-1.610612	-2.655283
H	-6.338776	-0.075649	-1.585264
H	-6.496803	1.681277	-1.627949
H	-5.912367	0.825649	-3.039836
H	-2.765388	2.349617	-1.532414
H	-3.730136	2.285931	-3.006074
H	-4.338840	3.127786	-1.597733
H	3.184563	-0.753702	2.467690
H	2.063231	-2.077453	2.092502
H	1.468679	-0.440555	2.287061
H	5.239023	-0.122951	1.032941
H	5.252743	1.012751	-0.297317
H	3.503253	3.281006	2.803072

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	1.428672
O1	C10	1.340002
O2	C10	1.202010
O3	C18	1.203888
C4	C6	1.518279
C4	C8	1.509802
C4	C5	1.501834
C4	C7	1.509411
C5	H23	1.084335
C5	C6	1.509689
C5	C9	1.480051
C6	H24	1.085016
C6	C10	1.480500
C7	H25	1.092456
C7	H26	1.091414
C7	H27	1.087341
C8	H30	1.091294
C8	H28	1.088953
C8	H29	1.091304
C9	H31	1.086311
C9	C11	1.334405
C11	C13	1.499411
C11	C14	1.498434
C12	C16	1.510294
C12	H32	1.092858
C12	C15	1.523718
C13	H36	1.092854
C13	H37	1.092793
C13	H35	1.089169
C14	H40	1.092751
C14	H39	1.092729
C14	H38	1.087570
C15	H34	1.090239
C15	H33	1.091670
C15	C18	1.517460
C16	C19	1.484468
C16	C17	1.338375
C17	C20	1.499783
C17	C18	1.473491
C19	H42	1.090242
C19	H41	1.087838
C19	H43	1.092171
C20	H44	1.094232
C20	C21	1.457021
C20	H45	1.092778
C21	C22	1.199903
C22	H46	1.062956

Total SCF energy

	Value	Units
Total Energy	-964.14701851	Eh
Nuclear Repulsion	1786.21677980	Eh
Electronic Energy	-2750.36379831	Eh
One Electron Energy	-4856.77325766	Eh
Two Electron Energy	2106.40945935	Eh
Potential Energy	-1923.97108997	Eh
Kinetic Energy	959.82407146	Eh
Virial Ratio	2.00450390
Dispersion correction	-0.022823065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.27541	24.21706	-1.05835
y	9.08213	-8.75636	0.32577
z	4.89556	-4.23078	0.66478
μ [Debye]			3.28293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14701851	Eh
Final Single Point Energy	-964.16984157
Nuclear Repulsion	1786.2167798	Eh
Dispersion correction	-0.022823065	Eh

Report data

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