Bioallethrin_CONF56_water

Title:	Bioallethrin_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454085
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF56_water
O	-0.276016	0.370477	1.609160
O	-0.075770	-0.042919	-0.581639
O	-3.796006	2.351624	-0.864350
C	2.388881	-1.719115	0.472156
C	2.836496	-0.473302	-0.215044
C	1.786225	-0.382408	0.881212
C	3.269924	-2.367174	1.512742
C	1.568260	-2.718461	-0.306366
C	4.170164	0.138014	-0.022496
C	0.407880	-0.012387	0.527510
C	4.601309	1.242989	-0.639123
C	-1.651270	0.737907	1.491606
C	3.771954	2.050810	-1.589545
C	5.986213	1.767893	-0.412877
C	-1.954139	1.989814	0.674273
C	-2.541321	-0.334447	0.916934
C	-3.447306	0.181322	0.069639
C	-3.160692	1.600909	-0.147383
C	-2.411913	-1.742952	1.356713
C	-4.584599	-0.510094	-0.601810
C	-4.267413	-1.114826	-1.937724
C	-3.074730	-1.175888	-2.516541
H	2.419189	-0.351935	-1.209589
H	2.119119	-0.013073	1.844405
H	3.791962	-1.644713	2.139007
H	2.671339	-2.997248	2.172737
H	4.019004	-3.004670	1.039185
H	1.022542	-2.274141	-1.135937
H	2.226767	-3.482052	-0.724653
H	0.849488	-3.225230	0.340982
H	4.847843	-0.358909	0.664994
H	-1.945965	0.890137	2.532225
H	3.765598	3.100687	-1.287285
H	2.736567	1.722051	-1.655380
H	4.197956	2.025285	-2.595773
H	6.559864	1.138803	0.267259
H	5.958682	2.778959	0.001247
H	6.536688	1.836863	-1.354671
H	-1.135201	2.284585	0.016748
H	-2.184390	2.851326	1.301823
H	-3.269905	-2.343608	1.061023
H	-1.523511	-2.203968	0.916828
H	-2.295896	-1.807374	2.439672
H	-5.412020	0.194455	-0.729655
H	-4.981817	-1.297134	0.045948
H	-5.123071	-1.542821	-2.451037
H	-2.954357	-1.641018	-3.486501
H	-2.181780	-0.767952	-2.060773

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	1.335764
O1	C12	1.428337
O2	C10	1.210397
O3	C18	1.217061
C4	C5	1.491527
C4	C8	1.509373
C4	C7	1.509648
C4	C6	1.522270
C5	H23	1.085355
C5	C6	1.520891
C5	C9	1.479680
C6	H24	1.083959
C6	C10	1.470325
C7	H25	1.089349
C7	H27	1.091686
C7	H26	1.091279
C8	H30	1.092020
C8	H29	1.091635
C8	H28	1.087849
C9	C11	1.336819
C9	H31	1.085737
C11	C14	1.498222
C11	C13	1.497901
C12	H32	1.092203
C12	C15	1.525462
C12	C16	1.507442
C13	H35	1.092989
C13	H33	1.092540
C13	H34	1.088321
C14	H37	1.092937
C14	H36	1.089686
C14	H38	1.093049
C15	H40	1.090430
C15	H39	1.090820
C15	C18	1.510674
C16	C19	1.481229
C16	C17	1.343404
C17	C18	1.464402
C17	C20	1.490750
C19	H43	1.091059
C19	H42	1.093294
C19	H41	1.088288
C20	H45	1.093986
C20	C21	1.500325
C20	H44	1.094239
C21	C22	1.327121
C21	H46	1.085735
C22	H48	1.082357
C22	H47	1.082432

Solvation input


CPCM Dielectric	-0.03816873Eh
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	-965.41591416	Eh
Nuclear Repulsion	1844.28768556	Eh
Electronic Energy	-2809.70359972	Eh
One Electron Energy	-4975.46216041	Eh
Two Electron Energy	2165.75856069	Eh
Potential Energy	-1926.41459826	Eh
Kinetic Energy	960.99868411	Eh
Virial Ratio	2.00459650
Dispersion correction	-0.024414048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.46258	-18.06711	1.39547
y	-9.34724	7.78291	-1.56433
z	-1.37064	3.66888	2.29824
μ [Debye]			7.90673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41591416	Eh
Final Single Point Energy	-965.4403282
CPCM Dielectric	-0.03816873	Eh
Nuclear Repulsion	1844.28768556	Eh
Dispersion correction	-0.024414048	Eh

Report data

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