Empenthrin-EZ_CONF413_gas

Title:	Empenthrin-EZ_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413249
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_CONF413_gas
O	-0.820155	-0.717379	0.570865
O	-1.006005	0.980068	2.020797
C	2.071130	-0.892392	1.615127
C	2.002267	-0.288113	0.242479
C	1.156814	0.289728	1.361283
C	1.510758	-2.279805	1.821372
C	3.272355	-0.618193	2.489712
C	3.089384	0.524269	-0.333071
C	-0.322747	0.238201	1.368700
C	3.564860	0.463188	-1.579136
C	3.068970	-0.471472	-2.640638
C	4.674225	1.371445	-2.020161
C	-2.244906	-0.790210	0.430669
C	-2.689524	0.104603	-0.702447
C	-2.568813	-2.193595	0.194177
C	-2.163240	-0.249331	-2.058950
C	-3.466443	1.148036	-0.415053
C	-3.976292	2.190800	-1.356480
C	-2.867096	-3.338308	-0.002171
C	-3.190338	3.494478	-1.218130
H	1.443509	-0.885971	-0.467651
H	1.507333	1.222953	1.788580
H	1.119854	-2.394782	2.834342
H	0.714547	-2.530971	1.125740
H	2.306126	-3.016020	1.691264
H	4.096024	-1.284319	2.226968
H	3.637954	0.404127	2.406316
H	3.024843	-0.790253	3.538451
H	3.538551	1.255786	0.332331
H	2.647621	0.087398	-3.479787
H	3.893528	-1.062041	-3.046460
H	2.310133	-1.168873	-2.294171
H	4.992300	2.046384	-1.226612
H	5.547137	0.798265	-2.342884
H	4.369585	1.980805	-2.874911
H	-2.724985	-0.470799	1.359876
H	-1.072604	-0.203351	-2.077568
H	-2.443396	-1.266558	-2.338477
H	-2.529207	0.420516	-2.833290
H	-3.730245	1.305846	0.627124
H	-5.030313	2.380283	-1.136334
H	-3.940809	1.848054	-2.391348
H	-3.134164	-4.354623	-0.164965
H	-3.210111	3.862025	-0.191831
H	-2.145499	3.348129	-1.491273
H	-3.602858	4.273539	-1.859662

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	1.340555
O1	C13	1.433483
O2	C9	1.201016
C3	C6	1.510453
C3	C7	1.510968
C3	C4	1.501352
C3	C5	1.515856
C4	H21	1.083480
C4	C8	1.474125
C4	C5	1.516711
C5	H22	1.084599
C5	C9	1.480477
C6	H23	1.091849
C6	H25	1.091582
C6	H24	1.086711
C7	H28	1.091201
C7	H26	1.091416
C7	H27	1.088924
C8	H29	1.086107
C8	C10	1.335098
C10	C12	1.500042
C10	C11	1.498760
C11	H30	1.092722
C11	H32	1.087309
C11	H31	1.092410
C12	H33	1.089236
C12	H34	1.093005
C12	H35	1.093034
C13	H36	1.093584
C13	C15	1.459566
C13	C14	1.510737
C14	C16	1.497446
C14	C17	1.332273
C15	C19	1.199122
C16	H38	1.091501
C16	H37	1.091764
C16	H39	1.087304
C17	H40	1.086567
C17	C18	1.494519
C18	C20	1.528542
C18	H42	1.090727
C18	H41	1.093311
C19	H43	1.063355
C20	H44	1.090308
C20	H46	1.090262
C20	H45	1.089823

Total SCF energy

	Value	Units
Total Energy	-851.99323497	Eh
Nuclear Repulsion	1566.46837165	Eh
Electronic Energy	-2418.46160662	Eh
One Electron Energy	-4265.69353962	Eh
Two Electron Energy	1847.23193300	Eh
Potential Energy	-1700.01512756	Eh
Kinetic Energy	848.02189259	Eh
Virial Ratio	2.00468307
Dispersion correction	-0.020807304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.41770	-11.01791	0.39979
y	5.94176	-6.29102	-0.34926
z	-11.08035	10.32148	-0.75886
μ [Debye]			2.35400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99323497	Eh
Final Single Point Energy	-852.01404228
Nuclear Repulsion	1566.46837165	Eh
Dispersion correction	-0.020807304	Eh

Report data

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