Empenthrin-EZ_CONF255_gas

Title:	Empenthrin-EZ_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413259
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_CONF255_gas
O	-0.826553	-0.052679	-0.013132
O	0.153234	-0.001148	1.997985
C	2.296878	1.691941	0.424552
C	2.790307	0.302273	0.644398
C	1.421114	0.511710	0.033119
C	1.948695	2.543194	1.620356
C	2.855523	2.486930	-0.732134
C	3.895129	-0.273962	-0.164441
C	0.219301	0.134090	0.805523
C	3.944261	-1.520654	-0.635441
C	2.861282	-2.531952	-0.412985
C	5.116069	-2.004206	-1.435544
C	-2.055985	-0.487616	0.577772
C	-3.161342	-0.172442	-0.401860
C	-1.985377	-1.918422	0.872460
C	-3.078188	-0.859379	-1.729062
C	-4.117019	0.672977	-0.017772
C	-5.296600	1.147486	-0.803010
C	-1.953191	-3.095349	1.100022
C	-5.191884	2.637089	-1.125817
H	2.752620	-0.025422	1.680896
H	1.340229	0.337399	-1.033773
H	2.834203	3.090162	1.949919
H	1.184382	3.280065	1.365879
H	1.586362	1.960053	2.463059
H	3.779554	2.991684	-0.442218
H	3.077331	1.863045	-1.597970
H	2.146649	3.254085	-1.047888
H	4.739459	0.381456	-0.360316
H	2.419442	-2.844930	-1.362678
H	3.270791	-3.433566	0.048920
H	2.059572	-2.169831	0.225983
H	5.867016	-1.227625	-1.575365
H	5.599376	-2.855776	-0.950320
H	4.800331	-2.348539	-2.423625
H	-2.228668	0.050718	1.514165
H	-2.142885	-0.616729	-2.235351
H	-3.101062	-1.943691	-1.605423
H	-3.893509	-0.584349	-2.393310
H	-4.038181	1.103330	0.978095
H	-6.203383	0.970614	-0.217217
H	-5.417226	0.579161	-1.725386
H	-1.912557	-4.136910	1.310298
H	-6.079638	2.989980	-1.650771
H	-5.086141	3.233313	-0.218543
H	-4.324791	2.839127	-1.754324

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	1.431727
O1	C9	1.341227
O2	C9	1.201923
C3	C4	1.490967
C3	C5	1.520897
C3	C6	1.508579
C3	C7	1.510634
C4	C5	1.514006
C4	H21	1.087719
C4	C8	1.485564
C5	H22	1.084060
C5	C9	1.477687
C6	H25	1.086962
C6	H23	1.091746
C6	H24	1.091747
C7	H27	1.090001
C7	H28	1.091206
C7	H26	1.092090
C8	C10	1.333603
C8	H29	1.086661
C10	C11	1.498350
C10	C12	1.499040
C11	H31	1.092686
C11	H32	1.087268
C11	H30	1.093204
C12	H33	1.089288
C12	H34	1.092794
C12	H35	1.092959
C13	H36	1.093826
C13	C15	1.462543
C13	C14	1.510241
C14	C16	1.496751
C14	C17	1.332507
C15	C19	1.199157
C16	H38	1.091578
C16	H37	1.090871
C16	H39	1.087021
C17	H40	1.087736
C17	C18	1.494379
C18	C20	1.527772
C18	H42	1.090102
C18	H41	1.093934
C19	H43	1.063352
C20	H45	1.090784
C20	H46	1.089812
C20	H44	1.090053

Total SCF energy

	Value	Units
Total Energy	-851.99482262	Eh
Nuclear Repulsion	1541.89939562	Eh
Electronic Energy	-2393.89421823	Eh
One Electron Energy	-4216.73511609	Eh
Two Electron Energy	1822.84089785	Eh
Potential Energy	-1700.01052828	Eh
Kinetic Energy	848.01570566	Eh
Virial Ratio	2.00469227
Dispersion correction	-0.020056558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.97494	-3.09823	-0.12328
y	6.57889	-6.49238	0.08651
z	-10.70355	9.85133	-0.85222
μ [Debye]			2.19974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99482262	Eh
Final Single Point Energy	-852.01487918
Nuclear Repulsion	1541.89939562	Eh
Dispersion correction	-0.020056558	Eh

Report data

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