Hydroprene_CONF313_gas

Title:	Hydroprene_CONF313_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351044
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_CONF313_gas
O	3.971360	-2.871909	1.418044
O	4.177941	-0.940349	0.307955
C	-3.496834	-0.249007	0.587991
C	-3.388207	1.247008	0.287622
C	-3.829673	1.651537	-1.114248
C	-3.889012	3.161603	-1.329006
C	-2.571444	3.917416	-1.136652
C	-2.688549	-1.123349	-0.391487
C	-3.094595	-0.533790	2.030417
C	-1.469631	3.397133	-2.053980
C	-2.788575	5.410361	-1.359675
C	-1.246019	-0.749971	-0.467605
C	-0.249540	-1.468972	0.054795
C	1.166067	-1.107912	0.028664
C	1.538955	0.183955	-0.629439
C	2.024755	-1.967124	0.611658
C	3.484079	-1.830203	0.732581
C	5.376951	-2.919491	1.654351
C	6.142272	-3.478234	0.472559
H	-4.547554	-0.537824	0.465877
H	-2.359409	1.575035	0.471006
H	-3.999886	1.787493	1.018399
H	-4.824239	1.235949	-1.306595
H	-3.175364	1.200337	-1.865971
H	-4.258159	3.359979	-2.341548
H	-4.637283	3.584755	-0.649926
H	-2.241239	3.783120	-0.100424
H	-3.131559	-1.050041	-1.389062
H	-2.786749	-2.169762	-0.090133
H	-3.213560	-1.589951	2.278355
H	-2.051912	-0.268287	2.212535
H	-3.707811	0.038151	2.728278
H	-1.768148	3.462548	-3.103216
H	-1.217666	2.355117	-1.849664
H	-0.552562	3.976255	-1.936922
H	-3.110121	5.610881	-2.384522
H	-3.554805	5.806898	-0.691365
H	-1.873337	5.978044	-1.185651
H	-1.018858	0.184534	-0.971909
H	-0.493555	-2.404511	0.550814
H	2.602877	0.380942	-0.591938
H	1.015722	1.013570	-0.149633
H	1.226615	0.175803	-1.675565
H	1.616760	-2.867154	1.056797
H	5.489102	-3.569326	2.522279
H	5.751891	-1.930383	1.923518
H	7.194620	-3.585407	0.738483
H	5.769121	-4.462308	0.189266
H	6.082733	-2.819651	-0.391916

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	1.426110
O1	C17	1.338825
O2	C17	1.205650
C3	H20	1.096512
C3	C9	1.524300
C3	C4	1.529733
C3	C8	1.541809
C4	H21	1.095288
C4	C5	1.524393
C4	H22	1.095587
C5	C6	1.526415
C5	H23	1.094930
C5	H24	1.093979
C6	C7	1.531091
C6	H25	1.095839
C6	H26	1.095498
C7	H27	1.095828
C7	C11	1.525048
C7	C10	1.525181
C8	H28	1.093978
C8	H29	1.093361
C8	C12	1.492011
C9	H30	1.091376
C9	H31	1.091259
C9	H32	1.090945
C10	H33	1.092835
C10	H34	1.091343
C10	H35	1.090917
C11	H36	1.092663
C11	H38	1.090967
C11	H37	1.091324
C12	C13	1.335228
C12	H39	1.085921
C13	C14	1.461161
C13	H40	1.086651
C14	C15	1.497019
C14	C16	1.347395
C15	H41	1.082654
C15	H42	1.091901
C15	H43	1.091789
C16	C17	1.470713
C16	H44	1.083819
C18	H46	1.091497
C18	H45	1.090029
C18	C19	1.514775
C19	H47	1.090705
C19	H48	1.089907
C19	H49	1.088390

Total SCF energy

	Value	Units
Total Energy	-816.41221513	Eh
Nuclear Repulsion	1422.52160281	Eh
Electronic Energy	-2238.93381794	Eh
One Electron Energy	-3929.99703873	Eh
Two Electron Energy	1691.06322079	Eh
Potential Energy	-1628.88831069	Eh
Kinetic Energy	812.47609556	Eh
Virial Ratio	2.00484460
Dispersion correction	-0.021067802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.36955	19.66406	-0.70549
y	17.07630	-17.29785	-0.22155
z	-5.74930	5.86927	0.11998
μ [Debye]			1.90413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41221513	Eh
Final Single Point Energy	-816.43328293
Nuclear Repulsion	1422.52160281	Eh
Dispersion correction	-0.021067802	Eh

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