Hydroprene_CONF199_gas

Title:	Hydroprene_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351084
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF199_gas
O	4.222378	-1.126911	0.872829
O	3.663851	-2.596795	-0.717503
C	-3.834891	-0.473075	-0.250514
C	-3.158565	0.660513	-1.027913
C	-2.688070	1.846850	-0.193773
C	-2.107613	2.958665	-1.059657
C	-1.572866	4.166594	-0.288990
C	-2.905066	-1.116951	0.788610
C	-5.138057	-0.031761	0.408689
C	-0.875710	5.135278	-1.238957
C	-2.668344	4.886586	0.491816
C	-1.656866	-1.673773	0.193449
C	-0.420194	-1.325629	0.557215
C	0.816230	-1.865494	-0.003823
C	0.693663	-2.880215	-1.097074
C	1.973897	-1.408601	0.512259
C	3.338163	-1.801682	0.128216
C	5.609328	-1.374583	0.649813
C	6.093066	-2.631625	1.343317
H	-4.086523	-1.248987	-0.984004
H	-3.860456	1.018676	-1.788734
H	-2.303543	0.256596	-1.579217
H	-1.926283	1.523676	0.523109
H	-3.520835	2.235890	0.397559
H	-1.296318	2.541627	-1.665959
H	-2.868454	3.300266	-1.771753
H	-0.826781	3.803532	0.428585
H	-3.453876	-1.929041	1.279481
H	-2.660313	-0.398142	1.575505
H	-4.965844	0.688150	1.210400
H	-5.809095	0.434391	-0.314166
H	-5.664788	-0.881338	0.845915
H	-1.575779	5.530822	-1.978750
H	-0.063890	4.648546	-1.781890
H	-0.451054	5.985319	-0.702796
H	-2.270718	5.758898	1.012821
H	-3.457248	5.237232	-0.178004
H	-3.132450	4.247430	1.242849
H	-1.798901	-2.412687	-0.590614
H	-0.303657	-0.583301	1.342271
H	0.140660	-3.750680	-0.738785
H	1.654148	-3.214339	-1.468111
H	0.125860	-2.465021	-1.931807
H	1.920264	-0.671478	1.304978
H	6.113681	-0.498025	1.056329
H	5.821191	-1.418798	-0.420158
H	5.870490	-2.605420	2.409898
H	5.645296	-3.525930	0.914518
H	7.174898	-2.714281	1.231475

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	C18	1.426432
O1	C17	1.338507
O2	C17	1.205619
C3	C4	1.531923
C3	H20	1.096980
C3	C9	1.525630
C3	C8	1.535881
C4	H22	1.094599
C4	C5	1.524648
C4	H21	1.095345
C5	C6	1.524079
C5	H24	1.092942
C5	H23	1.094843
C6	C7	1.529371
C6	H26	1.096654
C6	H25	1.095318
C7	H27	1.096983
C7	C10	1.525389
C7	C11	1.525817
C8	C12	1.490728
C8	H28	1.096192
C8	H29	1.093524
C9	H30	1.091178
C9	H32	1.091051
C9	H31	1.090921
C10	H35	1.091041
C10	H34	1.091209
C10	H33	1.092632
C11	H37	1.092694
C11	H36	1.091092
C11	H38	1.089938
C12	H39	1.086703
C12	C13	1.335248
C13	H40	1.086713
C13	C14	1.461151
C14	C16	1.347325
C14	C15	1.496623
C15	H42	1.082515
C15	H43	1.091589
C15	H41	1.091738
C16	H44	1.083804
C16	C17	1.470790
C18	H45	1.089945
C18	C19	1.514960
C18	H46	1.091640
C19	H47	1.089872
C19	H49	1.090734
C19	H48	1.088186

Total SCF energy

	Value	Units
Total Energy	-816.41345445	Eh
Nuclear Repulsion	1410.21467516	Eh
Electronic Energy	-2226.62812961	Eh
One Electron Energy	-3905.46380494	Eh
Two Electron Energy	1678.83567533	Eh
Potential Energy	-1628.89517437	Eh
Kinetic Energy	812.48171992	Eh
Virial Ratio	2.00483917
Dispersion correction	-0.019607454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.58091	20.06351	-0.51740
y	18.05579	-17.76409	0.29170
z	-1.08018	1.43009	0.34992
μ [Debye]			1.75225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41345445	Eh
Final Single Point Energy	-816.4330619
Nuclear Repulsion	1410.21467516	Eh
Dispersion correction	-0.019607454	Eh

Report data

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