Prallethrin_RS_CONF58_water

Title:	Prallethrin_RS_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409685
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_CONF58_water
O	-0.640719	0.113296	0.860740
O	-1.575728	-1.293100	2.312085
O	3.151966	-1.758821	-0.552648
C	-3.379791	0.858936	-0.157401
C	-2.995356	-0.364937	-0.912975
C	-2.935894	-0.365913	0.622540
C	-2.551526	2.118907	-0.231502
C	-4.858320	1.153090	-0.040596
C	-1.780679	-0.441014	-1.762173
C	-1.674315	-0.557242	1.351682
C	-1.165510	-1.578122	-2.096981
C	0.652447	-0.122933	1.425022
C	0.017086	-1.589248	-3.014846
C	-1.605732	-2.919808	-1.594129
C	1.268668	-1.433351	0.946357
C	1.544290	0.956836	0.869508
C	2.531391	0.448921	0.118587
C	2.425362	-1.011999	0.072438
C	1.308170	2.381440	1.199555
C	3.615103	1.208126	-0.586360
C	4.485238	1.916900	0.344195
C	5.187008	2.506834	1.121668
H	-3.827647	-0.964278	-1.272692
H	-3.740269	-0.912229	1.100721
H	-1.506987	1.958863	-0.481004
H	-2.968925	2.772564	-0.999815
H	-2.592037	2.662899	0.713618
H	-5.203343	1.718396	-0.908297
H	-5.453058	0.241038	0.019484
H	-5.068964	1.748620	0.849574
H	-1.398324	0.491184	-2.167115
H	0.601115	-0.054414	2.514252
H	0.572333	-2.064691	0.391094
H	1.648696	-2.028932	1.778339
H	0.269658	-0.592139	-3.374946
H	0.895966	-2.003068	-2.513467
H	-0.167468	-2.226146	-3.884016
H	-2.223354	-3.431133	-2.338227
H	-0.746618	-3.567083	-1.407708
H	-2.186414	-2.858883	-0.674193
H	1.776503	3.054786	0.483797
H	1.726848	2.600318	2.185698
H	0.244331	2.612997	1.250107
H	4.214006	0.523230	-1.190521
H	3.177060	1.927419	-1.283835
H	5.814988	3.025846	1.810514

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	1.326260
O1	C12	1.430558
O2	C10	1.213911
O3	C18	1.215084
C4	C5	1.488807
C4	C8	1.512024
C4	C7	1.509649
C4	C6	1.518423
C5	H23	1.086883
C5	C6	1.536666
C5	C9	1.484037
C6	H24	1.083576
C6	C10	1.469638
C7	H25	1.085784
C7	H26	1.091693
C7	H27	1.091247
C8	H30	1.091526
C8	H29	1.090487
C8	H28	1.091566
C9	C11	1.335494
C9	H31	1.085894
C11	C14	1.498925
C11	C13	1.497041
C12	C15	1.525137
C12	H32	1.092590
C12	C16	1.506612
C13	H37	1.093232
C13	H36	1.093187
C13	H35	1.089812
C14	H39	1.091693
C14	H38	1.093888
C14	H40	1.089581
C15	H34	1.091482
C15	H33	1.091691
C15	C18	1.509706
C16	C19	1.481277
C16	C17	1.340234
C17	C18	1.465489
C17	C20	1.499258
C19	H42	1.093470
C19	H43	1.089921
C19	H41	1.088595
C20	H44	1.092144
C20	H45	1.093497
C20	C21	1.457885
C21	C22	1.202068
C22	H46	1.066884

Solvation input


CPCM Dielectric	-0.03928627Eh
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	-964.15737592	Eh
Nuclear Repulsion	1868.86546254	Eh
Electronic Energy	-2833.02283847	Eh
One Electron Energy	-5022.29936970	Eh
Two Electron Energy	2189.27653123	Eh
Potential Energy	-1923.93734113	Eh
Kinetic Energy	959.77996521	Eh
Virial Ratio	2.00456085
Dispersion correction	-0.026259434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.11127	13.76729	-1.34398
y	4.62980	-2.60061	2.02920
z	-9.11798	8.81467	-0.30331
μ [Debye]			6.23436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15737592	Eh
Final Single Point Energy	-964.18363536
CPCM Dielectric	-0.03928627	Eh
Nuclear Repulsion	1868.86546254	Eh
Dispersion correction	-0.026259434	Eh

Report data

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