Empenthrin-EZ_CONF38_gas

Title:	Empenthrin-EZ_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420072
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_CONF38_gas
O	-1.055836	-1.022569	-0.402105
O	-0.187770	-0.459898	1.584219
C	1.768682	1.175591	-0.261213
C	2.447680	-0.057135	0.256959
C	1.102148	-0.181067	-0.413132
C	1.239761	2.184029	0.729283
C	2.280821	1.805825	-1.533537
C	3.638762	-0.646598	-0.396656
C	-0.080318	-0.551942	0.391215
C	4.877720	-0.647240	0.097827
C	5.256911	-0.007639	1.398751
C	6.006252	-1.307956	-0.635141
C	-2.286322	-1.339489	0.233956
C	-3.133341	-0.113741	0.535627
C	-3.004733	-2.253424	-0.648757
C	-4.090571	-0.332598	1.663996
C	-3.002648	0.997141	-0.183269
C	-3.773460	2.270277	-0.037642
C	-3.635759	-2.997171	-1.345967
C	-4.700081	2.503988	-1.229672
H	2.403499	-0.165111	1.336193
H	1.095604	-0.576984	-1.423209
H	0.945532	1.737183	1.675486
H	2.009420	2.929930	0.936504
H	0.372348	2.710406	0.325164
H	3.131480	2.455341	-1.319614
H	2.610795	1.069951	-2.265652
H	1.504686	2.414742	-2.000469
H	3.475578	-1.129123	-1.356170
H	6.027133	0.751678	1.240337
H	4.421486	0.475164	1.901338
H	5.683528	-0.742822	2.085861
H	6.804700	-0.594835	-0.854931
H	6.454594	-2.100495	-0.030704
H	5.681853	-1.750116	-1.576363
H	-2.085622	-1.859771	1.178305
H	-4.771426	0.501848	1.811333
H	-4.699287	-1.223058	1.489582
H	-3.547721	-0.492493	2.598687
H	-2.278220	1.000930	-0.992805
H	-3.067308	3.102845	0.035019
H	-4.351959	2.286773	0.886516
H	-4.184949	-3.657413	-1.972828
H	-5.223733	3.456366	-1.142747
H	-4.144137	2.516468	-2.168046
H	-5.446639	1.713177	-1.302465

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	1.342565
O1	C13	1.420953
O2	C9	1.201364
C3	C4	1.499718
C3	C6	1.509234
C3	C7	1.509400
C3	C5	1.519167
C4	C5	1.508256
C4	H21	1.085521
C4	C8	1.480998
C5	H22	1.084919
C5	C9	1.477413
C6	H23	1.086988
C6	H24	1.091643
C6	H25	1.092149
C7	H26	1.091446
C7	H27	1.089213
C7	H28	1.091417
C8	C10	1.333991
C8	H29	1.086336
C10	C12	1.499124
C10	C11	1.498425
C11	H30	1.093114
C11	H31	1.087946
C11	H32	1.092985
C12	H35	1.089330
C12	H33	1.092872
C12	H34	1.092919
C13	C14	1.520166
C13	C15	1.459649
C13	H36	1.096708
C14	C17	1.329643
C14	C16	1.495796
C15	C19	1.198939
C16	H39	1.092657
C16	H38	1.092646
C16	H37	1.087001
C17	C18	1.495404
C17	H40	1.086351
C18	H41	1.094121
C18	H42	1.090413
C18	C20	1.527803
C19	H43	1.063242
C20	H45	1.090768
C20	H44	1.090317
C20	H46	1.089968

Total SCF energy

	Value	Units
Total Energy	-851.99397092	Eh
Nuclear Repulsion	1542.10865016	Eh
Electronic Energy	-2394.10262107	Eh
One Electron Energy	-4217.05333953	Eh
Two Electron Energy	1822.95071845	Eh
Potential Energy	-1700.00900416	Eh
Kinetic Energy	848.01503325	Eh
Virial Ratio	2.00469206
Dispersion correction	-0.020343608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.26252	-8.10521	0.15730
y	14.13679	-13.79657	0.34022
z	-0.96180	0.57895	-0.38285
μ [Debye]			1.36186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99397092	Eh
Final Single Point Energy	-852.01431453
Nuclear Repulsion	1542.10865016	Eh
Dispersion correction	-0.020343608	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License