Allethrin_RR_CONF49_water

Title:	Allethrin_RR_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453601
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF49_water
O	-0.377204	-0.722432	-0.020361
O	0.797609	-0.171811	-1.850908
O	-4.563564	-2.595327	0.339101
C	2.549196	1.222778	0.383214
C	3.248554	0.026805	-0.187406
C	1.830703	-0.117755	0.305846
C	2.923434	1.686490	1.768342
C	2.158654	2.352236	-0.537569
C	4.338387	-0.671249	0.539285
C	0.732228	-0.330272	-0.652936
C	5.642173	-0.522669	0.289293
C	-1.565621	-1.012021	-0.767826
C	6.674208	-1.286651	1.061019
C	6.185989	0.400220	-0.757072
C	-2.231875	-2.271842	-0.239831
C	-2.574943	0.088771	-0.565934
C	-3.749576	-0.390136	-0.108183
C	-3.651244	-1.850434	0.040654
C	-2.223755	1.485229	-0.914552
C	-4.996139	0.303830	0.186373
C	-5.098801	1.523058	0.719957
C	-6.390314	2.199073	1.022381
H	3.347618	0.046530	-1.268764
H	1.697869	-0.614243	1.261175
H	3.129943	0.859690	2.446729
H	3.816915	2.312735	1.727582
H	2.121417	2.283481	2.205527
H	2.037046	2.042255	-1.573305
H	1.227034	2.819901	-0.212224
H	2.933315	3.121021	-0.519443
H	4.040957	-1.351268	1.332496
H	-1.324341	-1.101944	-1.828658
H	7.282336	-1.904597	0.395364
H	7.365635	-0.609035	1.568206
H	6.227555	-1.938622	1.811376
H	6.870692	1.123571	-0.307385
H	6.768643	-0.152351	-1.498409
H	5.414957	0.959337	-1.284048
H	-1.770436	-2.614733	0.689045
H	-2.200310	-3.101574	-0.946103
H	-3.109096	2.091575	-1.099963
H	-1.586649	1.516146	-1.798741
H	-1.666244	1.961701	-0.104527
H	-5.906780	-0.251561	-0.021825
H	-4.198976	2.070557	0.982703
H	-7.247222	1.589108	0.738467
H	-6.469854	2.426125	2.087595
H	-6.463112	3.154626	0.499222

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	1.335957
O1	C12	1.433492
O2	C10	1.210174
O3	C18	1.215016
C4	C7	1.507867
C4	C8	1.508655
C4	C5	1.498352
C4	C6	1.522907
C5	H23	1.086065
C5	C9	1.484283
C5	C6	1.508143
C6	H24	1.084804
C6	C10	1.473456
C7	H26	1.091857
C7	H25	1.089244
C7	H27	1.091220
C8	H29	1.092005
C8	H30	1.091540
C8	H28	1.087946
C9	H31	1.086312
C9	C11	1.335826
C11	C13	1.498107
C11	C14	1.497444
C12	C16	1.507061
C12	H32	1.091635
C12	C15	1.519810
C13	H35	1.089771
C13	H34	1.092920
C13	H33	1.093057
C14	H36	1.092828
C14	H38	1.088488
C14	H37	1.092887
C15	H40	1.090079
C15	C18	1.506939
C15	H39	1.092388
C16	C19	1.481541
C16	C17	1.348574
C17	C18	1.471153
C17	C20	1.456802
C19	H43	1.092696
C19	H42	1.090252
C19	H41	1.088973
C20	C21	1.334829
C20	H44	1.086772
C21	C22	1.488779
C21	H45	1.085576
C22	H48	1.091823
C22	H47	1.092044
C22	H46	1.089475

Solvation input


CPCM Dielectric	-0.03463235Eh
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	-965.42432258	Eh
Nuclear Repulsion	1764.80368145	Eh
Electronic Energy	-2730.22800403	Eh
One Electron Energy	-4815.83030829	Eh
Two Electron Energy	2085.60230426	Eh
Potential Energy	-1926.43412041	Eh
Kinetic Energy	961.00979783	Eh
Virial Ratio	2.00459363
Dispersion correction	-0.022024643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.74399	-19.13520	1.60879
y	16.04799	-14.12729	1.92070
z	4.94505	-4.40496	0.54009
μ [Debye]			6.51464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42432258	Eh
Final Single Point Energy	-965.44634722
CPCM Dielectric	-0.03463235	Eh
Nuclear Repulsion	1764.80368145	Eh
Dispersion correction	-0.022024643	Eh

Report data

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