Empenthrin-EZ_CONF385_gas

Title:	Empenthrin-EZ_CONF385_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413252
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF385_gas
O	-0.831407	-0.640178	0.591336
O	-1.023898	1.184810	1.876602
C	2.063412	-0.692418	1.638737
C	1.998380	-0.210043	0.217588
C	1.140839	0.454217	1.273569
C	1.511749	-2.059897	1.965100
C	3.261717	-0.332719	2.486104
C	3.086710	0.567397	-0.408972
C	-0.338254	0.390384	1.291874
C	3.719727	0.284890	-1.549529
C	3.440523	-0.915503	-2.401996
C	4.796210	1.188455	-2.073606
C	-2.258518	-0.755399	0.497737
C	-2.755321	0.022209	-0.698712
C	-2.553896	-2.181645	0.404915
C	-2.309854	-0.483056	-2.036152
C	-3.504122	1.102517	-0.480903
C	-4.048743	2.056204	-1.494468
C	-2.826076	-3.346819	0.325361
C	-3.295358	3.385660	-1.464504
H	1.456767	-0.873415	-0.446920
H	1.481863	1.425433	1.615991
H	2.313121	-2.798807	1.905857
H	1.116009	-2.086536	2.982561
H	0.720752	-2.379253	1.291685
H	3.628814	0.675074	2.298174
H	3.012182	-0.399005	3.546353
H	4.085227	-1.022369	2.292671
H	3.388751	1.468061	0.117913
H	3.130432	-0.615371	-3.406203
H	4.345947	-1.515181	-2.524380
H	2.670664	-1.569006	-1.997985
H	5.742967	0.653171	-2.181333
H	4.540286	1.570608	-3.065182
H	4.967672	2.043611	-1.420928
H	-2.720191	-0.361525	1.407487
H	-1.221905	-0.561391	-2.079853
H	-2.707454	-1.480579	-2.232691
H	-2.622138	0.166155	-2.850424
H	-3.713188	1.368392	0.551754
H	-5.105334	2.236662	-1.277579
H	-4.015033	1.635877	-2.500163
H	-3.071817	-4.379324	0.260220
H	-3.728001	4.099569	-2.165784
H	-3.323443	3.835124	-0.471431
H	-2.247477	3.243898	-1.728143

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	C13	1.434811
O1	C9	1.340154
O2	C9	1.201302
C3	C4	1.502191
C3	C6	1.510246
C3	C7	1.511075
C3	C5	1.516331
C4	C8	1.476974
C4	C5	1.513841
C4	H21	1.083964
C5	H22	1.084809
C5	C9	1.480583
C6	H24	1.092038
C6	H23	1.091648
C6	H25	1.086808
C7	H27	1.091233
C7	H28	1.091422
C7	H26	1.088910
C8	H29	1.086293
C8	C10	1.334688
C10	C12	1.499967
C10	C11	1.498532
C11	H30	1.093008
C11	H31	1.092879
C11	H32	1.087646
C12	H35	1.089348
C12	H33	1.092924
C12	H34	1.093051
C13	H36	1.093583
C13	C15	1.459466
C13	C14	1.510953
C14	C16	1.497491
C14	C17	1.332370
C15	C19	1.199184
C16	H39	1.087214
C16	H38	1.091680
C16	H37	1.091641
C17	H40	1.086636
C17	C18	1.494471
C18	H41	1.093613
C18	H42	1.090520
C18	C20	1.528378
C19	H43	1.063343
C20	H44	1.090248
C20	H46	1.089797
C20	H45	1.090413

Total SCF energy

	Value	Units
Total Energy	-851.99327851	Eh
Nuclear Repulsion	1562.23102809	Eh
Electronic Energy	-2414.22430660	Eh
One Electron Energy	-4257.25507315	Eh
Two Electron Energy	1843.03076655	Eh
Potential Energy	-1700.00752447	Eh
Kinetic Energy	848.01424596	Eh
Virial Ratio	2.00469218
Dispersion correction	-0.020700628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.69537	-11.27913	0.41625
y	4.57952	-5.02072	-0.44120
z	-11.04481	10.33575	-0.70906
μ [Debye]			2.37177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99327851	Eh
Final Single Point Energy	-852.01397914
Nuclear Repulsion	1562.23102809	Eh
Dispersion correction	-0.020700628	Eh

Report data

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