Empenthrin-EZ_CONF445_gas

Title:	Empenthrin-EZ_CONF445_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413247
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_CONF445_gas
O	-0.817204	-0.461171	0.468928
O	-1.032086	1.538373	1.455642
C	2.078370	-0.239436	1.541378
C	1.993799	-0.121915	0.047009
C	1.138271	0.771442	0.907285
C	1.549242	-1.483298	2.213475
C	3.283798	0.340062	2.241080
C	3.088282	0.473162	-0.760874
C	-0.338410	0.680981	0.980368
C	4.084052	-0.215439	-1.320152
C	4.237891	-1.698921	-1.177268
C	5.133520	0.460298	-2.149015
C	-2.235145	-0.665015	0.505680
C	-2.893231	-0.061416	-0.713566
C	-2.435153	-2.109670	0.580021
C	-2.466423	-0.630286	-2.031292
C	-3.780602	0.915354	-0.530615
C	-4.552434	1.668483	-1.564255
C	-2.629967	-3.291647	0.634645
C	-4.208629	3.156728	-1.548807
H	1.456325	-0.933331	-0.434300
H	1.466218	1.801150	1.005620
H	0.745048	-1.963402	1.661398
H	2.355763	-2.211972	2.318642
H	1.181240	-1.258945	3.216638
H	3.636684	1.258900	1.774786
H	3.053205	0.560194	3.284770
H	4.112254	-0.370906	2.223775
H	3.059112	1.548639	-0.911260
H	5.216543	-1.945921	-0.758310
H	3.481357	-2.145246	-0.534709
H	4.186357	-2.192325	-2.151387
H	5.136043	0.073248	-3.171267
H	4.983982	1.538023	-2.200559
H	6.132457	0.277536	-1.745336
H	-2.649963	-0.206093	1.407950
H	-2.736971	-1.685249	-2.109134
H	-2.916727	-0.110178	-2.873153
H	-1.383168	-0.571223	-2.150391
H	-3.964544	1.239425	0.490683
H	-5.620836	1.546342	-1.359794
H	-4.388984	1.262189	-2.562884
H	-2.803878	-4.339203	0.690154
H	-4.810639	3.706691	-2.272304
H	-4.388659	3.594662	-0.566219
H	-3.158093	3.317187	-1.789838

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	1.432990
O1	C9	1.339898
O2	C9	1.200913
C3	C5	1.519123
C3	C4	1.501367
C3	C6	1.509597
C3	C7	1.509456
C4	C5	1.506682
C4	C8	1.484818
C4	H21	1.085787
C5	H22	1.085135
C5	C9	1.481253
C6	H25	1.091831
C6	H24	1.092017
C6	H23	1.087206
C7	H26	1.089138
C7	H27	1.091293
C7	H28	1.091840
C8	H29	1.086332
C8	C10	1.333612
C10	C11	1.498266
C10	C12	1.498338
C11	H32	1.093166
C11	H30	1.092838
C11	H31	1.088316
C12	H35	1.092810
C12	H33	1.093075
C12	H34	1.089270
C13	C14	1.511281
C13	C15	1.460328
C13	H36	1.093972
C14	C17	1.332283
C14	C16	1.497391
C15	C19	1.199169
C16	H39	1.091382
C16	H38	1.087206
C16	H37	1.091880
C17	H40	1.087155
C17	C18	1.493767
C18	H41	1.094626
C18	H42	1.090436
C18	C20	1.527519
C19	H43	1.063344
C20	H46	1.089710
C20	H44	1.090102
C20	H45	1.090723

Total SCF energy

	Value	Units
Total Energy	-851.99263808	Eh
Nuclear Repulsion	1554.93624600	Eh
Electronic Energy	-2406.92888409	Eh
One Electron Energy	-4242.73760427	Eh
Two Electron Energy	1835.80872018	Eh
Potential Energy	-1700.01070794	Eh
Kinetic Energy	848.01806986	Eh
Virial Ratio	2.00468689
Dispersion correction	-0.021126563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.14204	-10.70417	0.43787
y	2.19298	-2.78965	-0.59666
z	-8.49345	7.96305	-0.53039
μ [Debye]			2.31437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99263808	Eh
Final Single Point Energy	-852.01376465
Nuclear Repulsion	1554.936246	Eh
Dispersion correction	-0.021126563	Eh

Report data

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