Prallethrin_RR_CONF45_water

Title:	Prallethrin_RR_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445781
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_CONF45_water
O	0.374305	-1.508017	-0.103392
O	0.084406	0.656509	-0.596692
O	4.254864	0.298341	-2.140198
C	-2.587723	0.065766	0.996181
C	-2.872131	0.250901	-0.461898
C	-1.797914	-0.718887	-0.046356
C	-1.942298	1.193259	1.762537
C	-3.544726	-0.747865	1.829513
C	-4.109165	-0.270223	-1.100029
C	-0.377746	-0.418666	-0.290365
C	-5.267928	0.391815	-1.146094
C	1.794555	-1.417009	-0.205149
C	-6.472107	-0.185222	-1.823895
C	-5.464596	1.742709	-0.531363
C	2.360869	-1.119248	-1.589822
C	2.413256	-0.389391	0.708057
C	3.375269	0.300992	0.078469
C	3.448736	-0.106702	-1.324618
C	2.004263	-0.291788	2.128497
C	4.295354	1.329303	0.664113
C	5.469548	0.717578	1.273526
C	6.421497	0.191980	1.786246
H	-2.498914	1.187300	-0.868716
H	-2.050132	-1.772689	-0.099267
H	-1.290374	0.812673	2.551928
H	-2.716951	1.794230	2.242804
H	-1.358306	1.862225	1.134236
H	-4.374596	-0.125610	2.171957
H	-3.041765	-1.143556	2.713848
H	-3.966267	-1.589521	1.280971
H	-4.053351	-1.253292	-1.558633
H	2.125268	-2.402541	0.129854
H	1.623151	-0.694351	-2.272461
H	2.770860	-2.005700	-2.074180
H	-6.814065	0.462111	-2.635417
H	-6.276196	-1.173173	-2.240077
H	-7.308887	-0.271235	-1.126017
H	-5.770762	2.471938	-1.285798
H	-6.267643	1.713595	0.209464
H	-4.571573	2.124480	-0.039078
H	1.872917	-1.283857	2.562136
H	1.044267	0.222748	2.220136
H	2.729712	0.254807	2.727514
H	4.614448	2.026813	-0.113859
H	3.771448	1.925861	1.413534
H	7.271685	-0.268268	2.236777

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	1.426796
O1	C10	1.336871
O2	C10	1.209720
O3	C18	1.216171
C4	C5	1.497050
C4	C7	1.508349
C4	C8	1.507412
C4	C6	1.525242
C5	H23	1.087030
C5	C9	1.486282
C5	C6	1.505691
C6	H24	1.084856
C6	C10	1.471921
C7	H25	1.092240
C7	H26	1.091746
C7	H27	1.087807
C8	H29	1.091600
C8	H28	1.092316
C8	H30	1.089486
C9	H31	1.086212
C9	C11	1.335346
C11	C14	1.497160
C11	C13	1.497476
C12	C15	1.525350
C12	H32	1.092187
C12	C16	1.507559
C13	H36	1.089787
C13	H37	1.092993
C13	H35	1.092952
C14	H38	1.093016
C14	H40	1.088845
C14	H39	1.092958
C15	C18	1.509648
C15	H34	1.090180
C15	H33	1.091220
C16	C19	1.481368
C16	C17	1.341074
C17	C18	1.462964
C17	C20	1.498986
C19	H41	1.090640
C19	H43	1.088055
C19	H42	1.093040
C20	C21	1.457506
C20	H44	1.092512
C20	H45	1.091783
C21	C22	1.202224
C22	H46	1.066596

Solvation input


CPCM Dielectric	-0.04164363Eh
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	-964.16039800	Eh
Nuclear Repulsion	1772.66930676	Eh
Electronic Energy	-2736.82970476	Eh
One Electron Energy	-4830.33452532	Eh
Two Electron Energy	2093.50482056	Eh
Potential Energy	-1923.94336984	Eh
Kinetic Energy	959.78297185	Eh
Virial Ratio	2.00456085
Dispersion correction	-0.023082100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.80679	30.33936	-2.46743
y	2.66764	-3.90505	-1.23740
z	8.93359	-6.80112	2.13247
μ [Debye]			8.86605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.160398	Eh
Final Single Point Energy	-964.1834801
CPCM Dielectric	-0.04164363	Eh
Nuclear Repulsion	1772.66930676	Eh
Dispersion correction	-0.023082100	Eh

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