Prallethrin_RS_CONF45_gas

Title:	Prallethrin_RS_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405633
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_CONF45_gas
O	-0.666503	0.173404	0.912543
O	-1.563940	-1.188621	2.433130
O	3.180693	-1.951482	-0.202419
C	-3.482594	0.788238	-0.061556
C	-2.954130	-0.357004	-0.858894
C	-2.938220	-0.419791	0.672810
C	-2.779826	2.123633	-0.044348
C	-4.986380	0.933876	0.009165
C	-1.715034	-0.265970	-1.669810
C	-1.680937	-0.515133	1.443507
C	-1.027385	-1.304932	-2.144596
C	0.632551	-0.051297	1.452980
C	0.197484	-1.105259	-2.983990
C	-1.393026	-2.732439	-1.873906
C	1.203471	-1.425236	1.111032
C	1.547281	0.935649	0.774113
C	2.553190	0.327873	0.135577
C	2.433333	-1.135341	0.273516
C	1.272186	2.393261	0.855737
C	3.669735	0.948109	-0.651404
C	4.513723	1.831105	0.142640
C	5.204428	2.561349	0.798323
H	-3.715828	-1.003721	-1.286023
H	-3.694377	-1.056803	1.116869
H	-1.701974	2.055052	-0.147020
H	-3.153583	2.742586	-0.862262
H	-2.989202	2.651623	0.887404
H	-5.288032	1.444356	0.925368
H	-5.355470	1.517475	-0.836146
H	-5.491869	-0.032299	-0.012481
H	-1.360581	0.730110	-1.912916
H	0.614874	0.123191	2.533580
H	0.503810	-2.035104	0.537089
H	1.471488	-2.002239	1.996207
H	0.091490	-1.585261	-3.960195
H	0.409519	-0.049918	-3.152037
H	1.075250	-1.554870	-2.512156
H	-1.679021	-3.244133	-2.796557
H	-0.536353	-3.281803	-1.474793
H	-2.212203	-2.837374	-1.165030
H	2.155078	2.989834	0.636460
H	0.908596	2.669563	1.846160
H	0.490581	2.672973	0.146163
H	4.282942	0.148169	-1.074095
H	3.265363	1.505226	-1.501793
H	5.825347	3.199806	1.378816

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	1.336070
O1	C12	1.424817
O2	C10	1.202759
O3	C18	1.204636
C4	C7	1.509125
C4	C8	1.512476
C4	C6	1.514916
C4	C5	1.492180
C5	C9	1.483655
C5	C6	1.533073
C5	H23	1.086677
C6	C10	1.477777
C6	H24	1.083857
C7	H27	1.091226
C7	H26	1.091687
C7	H25	1.084901
C8	H28	1.091335
C8	H30	1.090634
C8	H29	1.091497
C9	H31	1.084856
C9	C11	1.333314
C11	C14	1.498247
C11	C13	1.498251
C12	C15	1.526626
C12	H32	1.094740
C12	C16	1.507201
C13	H35	1.092983
C13	H37	1.093275
C13	H36	1.089469
C14	H40	1.088378
C14	H39	1.093152
C14	H38	1.093119
C15	C18	1.515926
C15	H34	1.090092
C15	H33	1.091272
C16	C17	1.337525
C16	C19	1.485588
C17	C20	1.500235
C17	C18	1.474581
C19	H42	1.090632
C19	H41	1.087879
C19	H43	1.092081
C20	H45	1.094101
C20	C21	1.456881
C20	H44	1.092975
C21	C22	1.200104
C22	H46	1.063080

Total SCF energy

	Value	Units
Total Energy	-964.14197326	Eh
Nuclear Repulsion	1870.97198990	Eh
Electronic Energy	-2835.11396316	Eh
One Electron Energy	-5026.34448909	Eh
Two Electron Energy	2191.23052593	Eh
Potential Energy	-1923.97687280	Eh
Kinetic Energy	959.83489954	Eh
Virial Ratio	2.00448731
Dispersion correction	-0.026421700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.24330	14.29099	-0.95232
y	5.30932	-4.00410	1.30522
z	-10.58707	10.10566	-0.48140
μ [Debye]			4.28522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14197326	Eh
Final Single Point Energy	-964.16839496
Nuclear Repulsion	1870.9719899	Eh
Dispersion correction	-0.026421700	Eh

Report data

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