Empenthrin-EZ_CONF121_gas

Title:	Empenthrin-EZ_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420097
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_CONF121_gas
O	-0.787236	-1.035147	-0.140023
O	-0.172933	0.322998	1.535544
C	1.671206	1.464369	-0.742425
C	2.476505	0.682595	0.240431
C	1.245608	0.051532	-0.369534
C	0.875749	2.654579	-0.262648
C	2.197171	1.629083	-2.148506
C	3.831385	0.172878	-0.097313
C	0.047507	-0.177720	0.464116
C	4.326282	-1.015619	0.251715
C	3.562220	-2.030614	1.044871
C	5.717913	-1.421930	-0.128818
C	-2.069545	-1.239415	0.472526
C	-3.035267	-0.182876	-0.013311
C	-2.491926	-2.590511	0.119847
C	-3.382002	-0.238302	-1.469251
C	-3.468877	0.725652	0.859959
C	-4.369841	1.889134	0.596515
C	-2.874141	-3.693849	-0.151878
C	-3.602610	3.210561	0.633266
H	2.339148	0.987075	1.275541
H	1.411719	-0.694568	-1.138509
H	-0.003319	2.815409	-0.890447
H	0.538042	2.553116	0.765588
H	1.490848	3.554373	-0.323161
H	2.744656	0.752897	-2.495568
H	1.375714	1.804923	-2.845108
H	2.870002	2.487152	-2.210258
H	4.473067	0.850016	-0.655121
H	4.096281	-2.275289	1.966638
H	2.565150	-1.695530	1.320419
H	3.463615	-2.966097	0.488090
H	6.224585	-0.656221	-0.715459
H	6.324627	-1.622873	0.757785
H	5.709522	-2.344768	-0.714625
H	-1.974199	-1.176147	1.560043
H	-3.933986	-1.149473	-1.706927
H	-3.985702	0.608911	-1.785781
H	-2.479753	-0.247631	-2.082944
H	-3.100825	0.658029	1.880035
H	-5.152599	1.908105	1.360166
H	-4.884781	1.788422	-0.359585
H	-3.200656	-4.677480	-0.389947
H	-4.271719	4.059295	0.490419
H	-3.090845	3.346241	1.586602
H	-2.845021	3.241318	-0.150254

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	1.435708
O1	C9	1.340508
O2	C9	1.203025
C3	C7	1.510243
C3	C6	1.509814
C3	C4	1.491872
C3	C5	1.521936
C4	C8	1.486466
C4	H21	1.087671
C4	C5	1.511756
C5	H22	1.084242
C5	C9	1.477489
C6	H24	1.087019
C6	H25	1.091622
C6	H23	1.092135
C7	H28	1.092153
C7	H26	1.089905
C7	H27	1.091314
C8	H29	1.086932
C8	C10	1.333892
C10	C11	1.497699
C10	C12	1.498843
C11	H30	1.093042
C11	H31	1.087362
C11	H32	1.093095
C12	H35	1.093101
C12	H33	1.089575
C12	H34	1.092952
C13	H36	1.093520
C13	C14	1.511599
C13	C15	1.458852
C14	C16	1.497684
C14	C17	1.332682
C15	C19	1.198865
C16	H37	1.091517
C16	H39	1.091219
C16	H38	1.087389
C17	C18	1.494935
C17	H40	1.086550
C18	C20	1.528451
C18	H41	1.093724
C18	H42	1.090611
C19	H43	1.063400
C20	H45	1.090487
C20	H46	1.090317
C20	H44	1.090166

Total SCF energy

	Value	Units
Total Energy	-851.99490586	Eh
Nuclear Repulsion	1565.96458214	Eh
Electronic Energy	-2417.95948800	Eh
One Electron Energy	-4264.86879912	Eh
Two Electron Energy	1846.90931112	Eh
Potential Energy	-1700.00490881	Eh
Kinetic Energy	848.01000296	Eh
Virial Ratio	2.00469912
Dispersion correction	-0.021342060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.33806	-6.29481	0.04325
y	11.22612	-11.19713	0.02899
z	-5.47052	4.88925	-0.58127
μ [Debye]			1.48339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99490586	Eh
Final Single Point Energy	-852.01624792
Nuclear Repulsion	1565.96458214	Eh
Dispersion correction	-0.021342060	Eh

Report data

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