Empenthrin-EZ_CONF33_gas

Title:	Empenthrin-EZ_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420075
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_CONF33_gas
O	-1.097037	-1.106290	-0.422121
O	-0.249324	-0.682576	1.608083
C	1.767163	0.977709	-0.167551
C	2.418036	-0.258951	0.374292
C	1.101871	-0.379063	-0.343830
C	1.202037	1.989891	0.798819
C	2.326872	1.598453	-1.423826
C	3.640409	-0.848024	-0.231097
C	-0.116997	-0.728705	0.415112
C	4.885779	-0.460030	0.045847
C	5.205914	0.651844	0.997814
C	6.072020	-1.129093	-0.578371
C	-2.361999	-1.372158	0.167472
C	-3.146667	-0.111137	0.490837
C	-3.107202	-2.212010	-0.765594
C	-4.194190	-0.333158	1.535752
C	-2.892777	1.034121	-0.135201
C	-3.578272	2.348434	0.065256
C	-3.764301	-2.904880	-1.490636
C	-4.417417	2.742600	-1.149128
H	2.334462	-0.369694	1.452464
H	1.126840	-0.768543	-1.356294
H	1.967184	2.730698	1.040164
H	0.357771	2.524174	0.357422
H	0.863746	1.545358	1.731490
H	3.160124	2.261911	-1.183922
H	2.697730	0.854655	-2.127694
H	1.564013	2.192103	-1.931091
H	3.497470	-1.665394	-0.932288
H	4.317522	1.137457	1.397217
H	5.794658	0.282453	1.841462
H	5.814377	1.416498	0.508576
H	6.686169	-0.410446	-1.126841
H	6.718096	-1.572387	0.183707
H	5.780878	-1.919118	-1.269674
H	-2.220165	-1.933867	1.098962
H	-3.732389	-0.585818	2.493363
H	-4.828496	0.535891	1.690060
H	-4.844976	-1.167252	1.262966
H	-2.117231	1.042566	-0.895831
H	-2.817973	3.115751	0.239800
H	-4.205140	2.341848	0.957338
H	-4.339892	-3.516023	-2.143023
H	-4.873061	3.723664	-1.012246
H	-3.811404	2.783254	-2.055081
H	-5.215289	2.020468	-1.321725

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	C9	1.343134
O1	C13	1.420716
O2	C9	1.201174
C3	C7	1.508915
C3	C6	1.509222
C3	C5	1.521354
C3	C4	1.498852
C4	C5	1.504133
C4	C8	1.485833
C4	H21	1.087062
C5	H22	1.085081
C5	C9	1.477796
C6	H25	1.087164
C6	H23	1.092013
C6	H24	1.092280
C7	H26	1.091806
C7	H27	1.089129
C7	H28	1.091646
C8	C10	1.333486
C8	H29	1.086367
C10	C12	1.498153
C10	C11	1.498330
C11	H31	1.093074
C11	H32	1.092830
C11	H30	1.088386
C12	H35	1.089405
C12	H33	1.092910
C12	H34	1.093017
C13	C14	1.520014
C13	C15	1.459894
C13	H36	1.096954
C14	C17	1.329661
C14	C16	1.496143
C15	C19	1.198972
C16	H37	1.092756
C16	H39	1.092542
C16	H38	1.086923
C17	C18	1.495829
C17	H40	1.086324
C18	H41	1.094210
C18	H42	1.090329
C18	C20	1.527828
C19	H43	1.063207
C20	H45	1.090713
C20	H44	1.090337
C20	H46	1.089892

Total SCF energy

	Value	Units
Total Energy	-851.99359747	Eh
Nuclear Repulsion	1549.28994950	Eh
Electronic Energy	-2401.28354697	Eh
One Electron Energy	-4231.40505578	Eh
Two Electron Energy	1830.12150881	Eh
Potential Energy	-1700.00549984	Eh
Kinetic Energy	848.01190237	Eh
Virial Ratio	2.00469533
Dispersion correction	-0.021209739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99407	-8.80107	0.19300
y	15.95778	-15.54258	0.41520
z	-1.11489	0.71305	-0.40185
μ [Debye]			1.54845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99359747	Eh
Final Single Point Energy	-852.01480721
Nuclear Repulsion	1549.2899495	Eh
Dispersion correction	-0.021209739	Eh

Report data

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