Allethrin_RS_CONF206_gas

Title:	Allethrin_RS_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453652
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_RS_CONF206_gas
O	0.118277	0.891174	0.754000
O	1.015127	2.347989	-0.681042
O	-2.454198	-1.586874	-1.945623
C	3.777447	1.425133	0.360665
C	3.206373	0.041465	0.249749
C	2.402748	1.167193	0.899970
C	4.018240	2.258028	-0.876043
C	4.848028	1.623874	1.410345
C	2.773654	-0.541410	-1.045478
C	1.145325	1.570639	0.223574
C	1.930251	-1.568977	-1.174341
C	-1.154144	1.034824	0.121238
C	1.273230	-2.249991	-0.012156
C	1.585397	-2.132628	-2.519690
C	-1.220772	0.391803	-1.260932
C	-2.129468	0.251148	0.963448
C	-2.688157	-0.757978	0.283562
C	-2.168683	-0.778060	-1.097795
C	-2.364567	0.633292	2.378499
C	-3.704080	-1.747947	0.759360
C	-5.091639	-1.183594	0.688431
C	-5.903763	-1.045377	1.727220
H	3.594780	-0.680695	0.962552
H	2.304172	1.093569	1.978745
H	4.004242	3.319529	-0.627998
H	5.005826	2.025151	-1.279155
H	3.286843	2.105696	-1.662988
H	4.887654	2.665016	1.735238
H	4.674472	1.007902	2.294229
H	5.830288	1.360665	1.014131
H	3.201170	-0.115323	-1.947269
H	-1.425142	2.095345	0.092619
H	1.631120	-3.279017	0.081326
H	0.192775	-2.314202	-0.162617
H	1.443831	-1.742833	0.934767
H	2.072566	-1.590342	-3.329099
H	0.506320	-2.109172	-2.693864
H	1.885428	-3.181261	-2.590830
H	-0.248571	0.053770	-1.621520
H	-1.607268	1.081181	-2.013028
H	-3.138890	0.030268	2.846763
H	-1.447341	0.535508	2.961499
H	-2.669962	1.679653	2.445319
H	-3.482959	-2.069055	1.779385
H	-3.641414	-2.636373	0.125074
H	-5.423979	-0.868957	-0.295758
H	-6.894931	-0.627027	1.620193
H	-5.611558	-1.348531	2.725578

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	1.428313
O1	C10	1.340840
O2	C10	1.199814
O3	C18	1.206031
C4	C8	1.512438
C4	C6	1.499060
C4	C7	1.510345
C4	C5	1.500988
C5	C9	1.484790
C5	H23	1.086491
C5	C6	1.528353
C6	H24	1.085768
C6	C10	1.483709
C7	H25	1.090187
C7	H26	1.091814
C7	H27	1.085094
C8	H29	1.091235
C8	H28	1.091376
C8	H30	1.091375
C9	C11	1.335600
C9	H31	1.085148
C11	C14	1.498863
C11	C13	1.498710
C12	C15	1.525880
C12	H32	1.094972
C12	C16	1.508218
C13	H33	1.093489
C13	H35	1.087648
C13	H34	1.092769
C14	H38	1.093028
C14	H36	1.089289
C14	H37	1.093295
C15	H39	1.090626
C15	H40	1.090995
C15	C18	1.514506
C16	C19	1.484478
C16	C17	1.338923
C17	C20	1.496169
C17	C18	1.475942
C19	H42	1.091217
C19	H43	1.092063
C19	H41	1.087421
C20	C21	1.499615
C20	H44	1.091996
C20	H45	1.093410
C21	C22	1.325795
C21	H46	1.085391
C22	H47	1.081150
C22	H48	1.083515

Total SCF energy

	Value	Units
Total Energy	-965.40052892	Eh
Nuclear Repulsion	1884.47134622	Eh
Electronic Energy	-2849.87187514	Eh
One Electron Energy	-5055.12512032	Eh
Two Electron Energy	2205.25324518	Eh
Potential Energy	-1926.44630913	Eh
Kinetic Energy	961.04578021	Eh
Virial Ratio	2.00453126
Dispersion correction	-0.026788357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.81845	-8.51176	0.30669
y	-3.55716	3.72700	0.16983
z	4.97834	-3.56349	1.41485
μ [Debye]			3.70502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40052892	Eh
Final Single Point Energy	-965.42731728
Nuclear Repulsion	1884.47134622	Eh
Dispersion correction	-0.026788357	Eh

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