Empenthrin-EZ_CONF242_gas

Title:	Empenthrin-EZ_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459102
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF242_gas
O	-1.049358	-0.425102	-0.270456
O	0.004426	-0.791776	1.678216
C	2.102119	1.129386	0.337436
C	2.589733	-0.288144	0.336828
C	1.220746	0.019271	-0.211860
C	1.772412	1.792190	1.652420
C	2.670961	2.084519	-0.683416
C	3.656091	-0.760782	-0.580378
C	0.028024	-0.448842	0.525872
C	4.944278	-0.878128	-0.255782
C	5.487731	-0.516217	1.093077
C	5.952472	-1.402211	-1.232820
C	-2.312593	-0.843733	0.268844
C	-3.249954	0.344579	0.267033
C	-2.756975	-1.997523	-0.503160
C	-2.715813	1.519701	1.032561
C	-4.434083	0.292622	-0.338742
C	-5.472500	1.364313	-0.417918
C	-3.104037	-2.968397	-1.115083
C	-5.671273	1.839938	-1.856288
H	2.566138	-0.768609	1.310796
H	1.110232	0.014380	-1.291098
H	2.659772	2.295405	2.041470
H	0.997522	2.551320	1.524279
H	1.431354	1.089652	2.408720
H	1.984927	2.914804	-0.859073
H	3.615453	2.500381	-0.327562
H	2.869782	1.605481	-1.641152
H	3.350857	-1.045069	-1.583325
H	6.324690	0.179690	0.997296
H	4.745707	-0.052950	1.740476
H	5.877110	-1.399341	1.606374
H	6.440531	-2.301336	-0.848112
H	5.501819	-1.652279	-2.192443
H	6.744500	-0.670981	-1.412240
H	-2.164298	-1.165456	1.305740
H	-1.924451	2.027879	0.477324
H	-3.484604	2.257529	1.249012
H	-2.283682	1.207039	1.985682
H	-4.692311	-0.620643	-0.866704
H	-5.227457	2.216120	0.217259
H	-6.419290	0.965313	-0.041530
H	-3.407418	-3.830569	-1.658572
H	-4.755143	2.276834	-2.253102
H	-5.952340	1.014658	-2.511578
H	-6.458082	2.592163	-1.916476

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	1.339945
O1	C13	1.435918
O2	C9	1.202521
C3	C6	1.509039
C3	C7	1.509304
C3	C5	1.520164
C3	C4	1.499053
C4	C8	1.483837
C4	H21	1.086286
C4	C5	1.506548
C5	H22	1.084893
C5	C9	1.478501
C6	H23	1.091784
C6	H25	1.087138
C6	H24	1.092315
C7	H27	1.091622
C7	H28	1.089158
C7	H26	1.091270
C8	C10	1.333626
C8	H29	1.086227
C10	C11	1.498580
C10	C12	1.498573
C11	H31	1.088275
C11	H32	1.093160
C11	H30	1.092685
C12	H35	1.092793
C12	H33	1.092990
C12	H34	1.089265
C13	H36	1.095742
C13	C14	1.513517
C13	C15	1.457634
C14	C17	1.331099
C14	C16	1.500750
C15	C19	1.198957
C16	H39	1.092215
C16	H38	1.087327
C16	H37	1.092148
C17	H40	1.086038
C17	C18	1.494356
C18	H42	1.094203
C18	H41	1.090445
C18	C20	1.527952
C19	H43	1.063372
C20	H44	1.089786
C20	H46	1.090199
C20	H45	1.090638

Total SCF energy

	Value	Units
Total Energy	-851.99443258	Eh
Nuclear Repulsion	1524.00626186	Eh
Electronic Energy	-2376.00069444	Eh
One Electron Energy	-4180.82430929	Eh
Two Electron Energy	1804.82361485	Eh
Potential Energy	-1700.00512457	Eh
Kinetic Energy	848.01069200	Eh
Virial Ratio	2.00469775
Dispersion correction	-0.020283211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.73542	-8.59593	0.13948
y	13.46209	-12.95403	0.50806
z	-2.34021	1.88459	-0.45562
μ [Debye]			1.77047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99443258	Eh
Final Single Point Energy	-852.01471579
Nuclear Repulsion	1524.00626186	Eh
Dispersion correction	-0.020283211	Eh

Report data

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