Empenthrin-EZ_CONF141_gas

Title:	Empenthrin-EZ_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459088
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF141_gas
O	-0.719873	-0.907299	-0.173900
O	-0.083647	0.563988	1.392867
C	1.907588	1.385380	-0.903374
C	2.617725	0.656416	0.189389
C	1.381687	0.041013	-0.420892
C	1.164628	2.658661	-0.579225
C	2.508197	1.381898	-2.288969
C	3.958103	0.052938	-0.024944
C	0.142870	-0.044406	0.380319
C	4.336942	-1.178601	0.319360
C	3.437515	-2.174855	0.985753
C	5.732430	-1.660523	0.057719
C	-2.016862	-1.007586	0.431992
C	-2.924464	0.078470	-0.099923
C	-2.514740	-2.345881	0.131469
C	-3.249433	-0.002052	-1.559394
C	-3.333018	1.024056	0.745245
C	-4.218330	2.194457	0.467081
C	-2.959705	-3.435966	-0.095046
C	-5.453806	2.191300	1.364741
H	2.451878	1.070158	1.181698
H	1.532465	-0.782855	-1.109417
H	0.771252	2.673769	0.434098
H	1.836188	3.512425	-0.687739
H	0.329260	2.808724	-1.265962
H	1.732304	1.521714	-3.043488
H	3.225528	2.197906	-2.399502
H	3.029131	0.451373	-2.514060
H	4.698902	0.703771	-0.482234
H	3.285482	-3.050271	0.348992
H	3.893543	-2.540729	1.908746
H	2.461801	-1.768984	1.239434
H	6.343026	-0.903990	-0.433387
H	6.230800	-1.943109	0.988178
H	5.727727	-2.552037	-0.574600
H	-1.925590	-0.906017	1.517191
H	-3.799420	-0.916795	-1.787939
H	-3.848174	0.839202	-1.899392
H	-2.338977	-0.022925	-2.160839
H	-2.989443	0.957885	1.774319
H	-4.524594	2.228442	-0.578862
H	-3.648759	3.111572	0.647890
H	-3.347502	-4.405973	-0.293502
H	-5.176709	2.191169	2.419908
H	-6.070819	3.072012	1.186810
H	-6.067105	1.308574	1.184688

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	1.435041
O1	C9	1.340175
O2	C9	1.202791
C3	C7	1.510171
C3	C4	1.493256
C3	C6	1.509406
C3	C5	1.522065
C4	C8	1.485509
C4	H21	1.087826
C4	C5	1.509620
C5	H22	1.084232
C5	C9	1.477803
C6	H23	1.087105
C6	H24	1.091641
C6	H25	1.091772
C7	H27	1.092085
C7	H28	1.089915
C7	H26	1.091264
C8	H29	1.086959
C8	C10	1.333699
C10	C11	1.498523
C10	C12	1.499364
C11	H31	1.092585
C11	H32	1.086786
C11	H30	1.093129
C12	H35	1.092999
C12	H33	1.089199
C12	H34	1.092695
C13	C14	1.512016
C13	H36	1.093757
C13	C15	1.459188
C14	C16	1.497379
C14	C17	1.332426
C15	C19	1.198995
C16	H39	1.091376
C16	H37	1.091546
C16	H38	1.087105
C17	H40	1.086929
C17	C18	1.493650
C18	H41	1.090390
C18	H42	1.094625
C18	C20	1.527156
C19	H43	1.063337
C20	H44	1.090945
C20	H45	1.089962
C20	H46	1.089844

Total SCF energy

	Value	Units
Total Energy	-851.99481190	Eh
Nuclear Repulsion	1553.36286774	Eh
Electronic Energy	-2405.35767964	Eh
One Electron Energy	-4239.68002106	Eh
Two Electron Energy	1834.32234142	Eh
Potential Energy	-1700.01400014	Eh
Kinetic Energy	848.01918824	Eh
Virial Ratio	2.00468813
Dispersion correction	-0.020719769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81376	-3.78664	0.02712
y	8.19499	-8.23770	-0.04271
z	-4.48935	3.92465	-0.56470
μ [Debye]			1.44111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.9948119	Eh
Final Single Point Energy	-852.01553167
Nuclear Repulsion	1553.36286774	Eh
Dispersion correction	-0.020719769	Eh

Report data

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