Empenthrin-EZ_CONF228_gas

Title:	Empenthrin-EZ_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459100
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_CONF228_gas
O	-0.731294	0.182918	-0.074256
O	0.233795	0.270014	1.943101
C	2.501010	1.745133	0.316084
C	2.891073	0.333944	0.594988
C	1.542034	0.619101	-0.032152
C	2.213278	2.667589	1.474478
C	3.117354	2.450326	-0.868870
C	3.948327	-0.363849	-0.180935
C	0.316139	0.350327	0.746623
C	3.912371	-1.642369	-0.558984
C	2.768141	-2.561959	-0.259670
C	5.044590	-2.260900	-1.322109
C	-1.980311	-0.187685	0.514298
C	-3.064918	0.129191	-0.487026
C	-1.965892	-1.611682	0.849635
C	-2.910331	-0.492118	-1.840573
C	-4.076741	0.903371	-0.097299
C	-5.286356	1.288552	-0.887648
C	-1.984662	-2.781943	1.111328
C	-6.520772	0.504774	-0.443087
H	2.824799	0.053301	1.643809
H	1.452801	0.407054	-1.091396
H	3.135697	3.160692	1.787175
H	1.505973	3.447543	1.186007
H	1.805997	2.147470	2.337838
H	2.468360	3.256519	-1.214668
H	4.077370	2.894206	-0.597004
H	3.289682	1.779031	-1.710193
H	4.830853	0.219722	-0.428648
H	1.988420	-2.100158	0.341131
H	2.309832	-2.925035	-1.183222
H	3.119919	-3.445727	0.278211
H	5.475778	-3.101023	-0.772211
H	4.700413	-2.660474	-2.279373
H	5.842424	-1.547145	-1.523564
H	-2.145383	0.383513	1.432465
H	-2.741984	-1.567147	-1.754427
H	-3.787315	-0.346234	-2.466388
H	-2.051054	-0.075745	-2.368155
H	-4.063815	1.275135	0.924515
H	-5.125120	1.145102	-1.956518
H	-5.470257	2.357674	-0.751623
H	-1.993844	-3.816638	1.355603
H	-7.409801	0.830368	-0.983741
H	-6.387755	-0.562138	-0.621289
H	-6.713598	0.637400	0.622118

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	1.429610
O1	C9	1.341262
O2	C9	1.201994
C3	C4	1.490433
C3	C6	1.508506
C3	C7	1.510395
C3	C5	1.519490
C4	C5	1.514769
C4	H21	1.087740
C4	C8	1.485516
C5	C9	1.477007
C5	H22	1.083939
C6	H24	1.091707
C6	H25	1.087103
C6	H23	1.091690
C7	H27	1.092049
C7	H28	1.090027
C7	H26	1.091200
C8	H29	1.086632
C8	C10	1.333727
C10	C11	1.498165
C10	C12	1.498953
C11	H30	1.087284
C11	H32	1.092753
C11	H31	1.093078
C12	H35	1.089298
C12	H33	1.092757
C12	H34	1.092919
C13	C14	1.509779
C13	C15	1.463020
C13	H36	1.093868
C14	C16	1.497335
C14	C17	1.332302
C15	C19	1.199311
C16	H39	1.090902
C16	H37	1.091535
C16	H38	1.087211
C17	H40	1.087419
C17	C18	1.495388
C18	C20	1.528308
C18	H41	1.090439
C18	H42	1.093318
C19	H43	1.063178
C20	H46	1.090611
C20	H44	1.090271
C20	H45	1.089840

Total SCF energy

	Value	Units
Total Energy	-851.99462506	Eh
Nuclear Repulsion	1538.74923865	Eh
Electronic Energy	-2390.74386371	Eh
One Electron Energy	-4210.43806189	Eh
Two Electron Energy	1819.69419818	Eh
Potential Energy	-1700.01414956	Eh
Kinetic Energy	848.01952450	Eh
Virial Ratio	2.00468751
Dispersion correction	-0.020170642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00086	-1.12984	-0.12898
y	1.90208	-1.90949	-0.00740
z	-9.47743	8.64576	-0.83166
μ [Debye]			2.13928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99462506	Eh
Final Single Point Energy	-852.0147957
Nuclear Repulsion	1538.74923865	Eh
Dispersion correction	-0.020170642	Eh

Report data

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