Hydroprene_CONF493_gas

Title:	Hydroprene_CONF493_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350987
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_CONF493_gas
O	4.551176	-3.604627	-0.131975
O	4.872166	-1.901571	1.275917
C	-2.250015	0.859510	-0.233119
C	-3.763417	0.850423	-0.460396
C	-4.356772	2.111184	-1.084911
C	-4.112386	3.377905	-0.273643
C	-4.765486	4.640226	-0.840717
C	-1.824655	-0.463614	0.423244
C	-1.476577	1.105578	-1.522655
C	-6.289048	4.560082	-0.826256
C	-4.294677	5.870341	-0.071583
C	-0.401593	-0.471330	0.867863
C	0.523453	-1.334734	0.441871
C	1.923705	-1.359710	0.857888
C	2.373990	-0.329080	1.845185
C	2.704650	-2.315900	0.318350
C	4.136238	-2.541387	0.567314
C	5.926366	-3.963368	-0.017510
C	6.155960	-5.190509	-0.868391
H	-2.008483	1.664299	0.471818
H	-4.259935	0.668651	0.499188
H	-4.014379	-0.007163	-1.094743
H	-5.431195	1.947705	-1.201645
H	-3.968821	2.249102	-2.099073
H	-4.464148	3.226721	0.754708
H	-3.034635	3.554719	-0.196811
H	-4.439539	4.748096	-1.882542
H	-2.009158	-1.292594	-0.267461
H	-2.465721	-0.638447	1.295098
H	-0.399669	1.055761	-1.360228
H	-1.729582	0.356365	-2.277155
H	-1.696339	2.085897	-1.946154
H	-6.734278	5.482011	-1.203121
H	-6.659863	4.408414	0.190434
H	-6.669849	3.744796	-1.441416
H	-3.208455	5.970249	-0.101187
H	-4.721739	6.786399	-0.482335
H	-4.591653	5.811923	0.978222
H	-0.129389	0.298111	1.585148
H	0.227606	-2.091341	-0.279438
H	2.200352	0.672511	1.447160
H	3.423031	-0.420187	2.095713
H	1.790252	-0.411220	2.763950
H	2.251900	-3.007574	-0.382407
H	6.177681	-4.160150	1.027704
H	6.557779	-3.134917	-0.348651
H	5.549899	-6.030700	-0.530657
H	5.924458	-5.000432	-1.916050
H	7.202787	-5.487603	-0.806532

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	1.425814
O1	C17	1.338528
O2	C17	1.205435
C3	H20	1.096795
C3	C8	1.537010
C3	C4	1.530400
C3	C9	1.523699
C4	H22	1.095825
C4	C5	1.526960
C4	H21	1.095615
C5	C6	1.523963
C5	H24	1.094556
C5	H23	1.093040
C6	H26	1.094858
C6	C7	1.530218
C6	H25	1.097314
C7	C10	1.525737
C7	H27	1.096940
C7	C11	1.525258
C8	H29	1.096203
C8	H28	1.094679
C8	C12	1.490923
C9	H31	1.092978
C9	H30	1.090227
C9	H32	1.090262
C10	H33	1.090967
C10	H35	1.090010
C10	H34	1.092779
C11	H37	1.090991
C11	H36	1.091209
C11	H38	1.092565
C12	H39	1.086569
C12	C13	1.335158
C13	C14	1.460958
C13	H40	1.086401
C14	C15	1.496566
C14	C16	1.347322
C15	H41	1.091677
C15	H42	1.082382
C15	H43	1.091616
C16	C17	1.470466
C16	H44	1.083723
C18	H45	1.092865
C18	C19	1.510823
C18	H46	1.093009
C19	H49	1.089926
C19	H48	1.089638
C19	H47	1.089631

Total SCF energy

	Value	Units
Total Energy	-816.41402363	Eh
Nuclear Repulsion	1353.48888548	Eh
Electronic Energy	-2169.90290911	Eh
One Electron Energy	-3791.93131738	Eh
Two Electron Energy	1622.02840827	Eh
Potential Energy	-1628.89342984	Eh
Kinetic Energy	812.47940622	Eh
Virial Ratio	2.00484273
Dispersion correction	-0.018735662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.42302	28.71088	-0.71213
y	21.53589	-21.61303	-0.07714
z	-6.38261	6.01000	-0.37261
μ [Debye]			2.05229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41402363	Eh
Final Single Point Energy	-816.43275929
Nuclear Repulsion	1353.48888548	Eh
Dispersion correction	-0.018735662	Eh

Report data

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