Allethrin_CONF28_water

Title:	Allethrin_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453434
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_CONF28_water
O	0.055646	1.469633	-0.682115
O	0.262237	-0.758673	-0.650695
O	4.633869	0.274089	-1.145034
C	-2.591877	-0.614084	-2.004334
C	-2.713659	-0.959500	-0.562802
C	-1.886857	0.249941	-0.964881
C	-1.799934	-1.518997	-2.914557
C	-3.754475	0.053917	-2.698284
C	-3.970937	-0.771149	0.206080
C	-0.431400	0.227856	-0.758945
C	-4.027482	-0.465056	1.504942
C	1.440725	1.685172	-0.412770
C	-5.335949	-0.313781	2.217410
C	-2.812086	-0.238389	2.349460
C	2.427513	1.228409	-1.481975
C	1.937663	1.070235	0.870438
C	3.172694	0.562400	0.722538
C	3.564494	0.631201	-0.686481
C	1.133167	1.143833	2.112345
C	4.065564	-0.009396	1.769686
C	3.905385	-1.482323	2.005890
C	3.007171	-2.280503	1.442513
H	-2.107958	-1.808744	-0.254533
H	-2.346166	1.217210	-0.796992
H	-1.329530	-0.951685	-3.719666
H	-1.024419	-2.078199	-2.395891
H	-2.470435	-2.246833	-3.375445
H	-4.473341	-0.691343	-3.044284
H	-4.283118	0.753232	-2.050853
H	-3.409327	0.608510	-3.572365
H	-4.902517	-0.920120	-0.332744
H	1.493323	2.770429	-0.299557
H	-5.430936	0.685116	2.650833
H	-6.186213	-0.477640	1.555901
H	-5.412589	-1.018554	3.049136
H	-2.829563	-0.885132	3.230107
H	-1.878434	-0.422093	1.820604
H	-2.789390	0.788522	2.724003
H	2.783286	2.049061	-2.105444
H	2.012660	0.473262	-2.151430
H	0.648277	2.115707	2.212726
H	1.735882	0.960581	3.000114
H	0.338082	0.393480	2.099131
H	5.108990	0.186437	1.504452
H	3.912945	0.509928	2.720482
H	4.606198	-1.902178	2.720970
H	2.970906	-3.333728	1.689073
H	2.278865	-1.925862	0.724210

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	1.336086
O1	C12	1.427392
O2	C10	1.210822
O3	C18	1.217112
C4	C5	1.487332
C4	C7	1.508160
C4	C6	1.524485
C4	C8	1.509777
C5	C9	1.485733
C5	H23	1.087713
C5	C6	1.519216
C6	C10	1.470120
C6	H24	1.083864
C7	H25	1.091478
C7	H26	1.087725
C7	H27	1.091666
C8	H30	1.091200
C8	H29	1.089804
C8	H28	1.091740
C9	H31	1.086446
C9	C11	1.335639
C11	C14	1.497256
C11	C13	1.497525
C12	H32	1.092413
C12	C15	1.524986
C12	C16	1.507222
C13	H34	1.089676
C13	H33	1.093011
C13	H35	1.092862
C14	H38	1.093318
C14	H37	1.088642
C14	H36	1.092758
C15	H39	1.090302
C15	C18	1.510693
C15	H40	1.091110
C16	C17	1.343530
C16	C19	1.481541
C17	C18	1.464095
C17	C20	1.490197
C19	H42	1.088568
C19	H41	1.090749
C19	H43	1.093327
C20	H45	1.094076
C20	H44	1.094275
C20	C21	1.500321
C21	H46	1.085706
C21	C22	1.327130
C22	H48	1.082663
C22	H47	1.082308

Solvation input


CPCM Dielectric	-0.03769562Eh
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	-965.41511242	Eh
Nuclear Repulsion	1859.21322826	Eh
Electronic Energy	-2824.62834067	Eh
One Electron Energy	-5005.13445416	Eh
Two Electron Energy	2180.50611349	Eh
Potential Energy	-1926.41305651	Eh
Kinetic Energy	960.99794410	Eh
Virial Ratio	2.00459644
Dispersion correction	-0.025224246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.48707	18.93424	-2.55283
y	-3.92437	5.58803	1.66366
z	7.04372	-5.76569	1.27802
μ [Debye]			8.39874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41511242	Eh
Final Single Point Energy	-965.44033666
CPCM Dielectric	-0.03769562	Eh
Nuclear Repulsion	1859.21322826	Eh
Dispersion correction	-0.025224246	Eh

Report data

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