Hydroprene_CONF40_gas

Title:	Hydroprene_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351013
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_CONF40_gas
O	3.846069	-1.275980	1.169634
O	3.458581	-1.869982	-0.952250
C	-4.099185	-0.287304	0.072989
C	-3.370306	1.064716	0.104773
C	-2.567004	1.388108	-1.151299
C	-1.982949	2.798127	-1.166590
C	-0.978724	3.120105	-0.056928
C	-3.241510	-1.438549	0.623645
C	-5.407233	-0.220375	0.855725
C	0.214168	2.170033	-0.070609
C	-0.513811	4.567828	-0.178846
C	-1.946046	-1.640038	-0.083598
C	-0.748380	-1.562791	0.502543
C	0.541187	-1.711969	-0.166545
C	0.530138	-1.999064	-1.635367
C	1.643390	-1.541437	0.589151
C	3.043917	-1.591959	0.145215
C	5.249684	-1.219970	0.925142
C	5.665835	0.087947	0.283313
H	-4.346302	-0.520377	-0.970371
H	-2.725787	1.103607	0.989825
H	-4.108963	1.861658	0.244350
H	-3.224094	1.279972	-2.020297
H	-1.769209	0.655097	-1.291601
H	-1.494472	2.965048	-2.133386
H	-2.804833	3.521424	-1.118222
H	-1.484447	3.016259	0.909951
H	-3.827309	-2.362368	0.553230
H	-3.059106	-1.269392	1.689728
H	-5.225810	0.043273	1.900084
H	-6.077490	0.532369	0.439240
H	-5.934521	-1.175729	0.843440
H	-0.077314	1.135128	0.109627
H	0.940924	2.437985	0.697892
H	0.729995	2.203123	-1.033689
H	0.010246	4.731578	-1.123501
H	-1.353649	5.263985	-0.143923
H	0.171187	4.836026	0.626825
H	-2.013909	-1.852236	-1.146889
H	-0.710260	-1.347762	1.566917
H	1.524474	-2.119330	-2.046117
H	0.032596	-1.186264	-2.169485
H	-0.039618	-2.907824	-1.837395
H	1.508206	-1.316568	1.640746
H	5.565834	-2.067983	0.315086
H	5.706182	-1.324387	1.909300
H	5.339768	0.940806	0.878479
H	6.753174	0.129097	0.209991
H	5.261151	0.189124	-0.721997

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	1.425850
O1	C17	1.338927
O2	C17	1.205683
C3	H20	1.097265
C3	C8	1.537593
C3	C9	1.525826
C3	C4	1.536305
C4	H21	1.095552
C4	H22	1.095542
C4	C5	1.525645
C5	H24	1.092459
C5	C6	1.526272
C5	H23	1.094814
C6	H25	1.095978
C6	H26	1.095897
C6	C7	1.530845
C7	H27	1.096082
C7	C10	1.525062
C7	C11	1.525421
C8	H28	1.096157
C8	H29	1.094723
C8	C12	1.489637
C9	H30	1.092296
C9	H32	1.091277
C9	H31	1.090563
C10	H33	1.090172
C10	H35	1.093021
C10	H34	1.091131
C11	H36	1.092622
C11	H38	1.090990
C11	H37	1.091413
C12	H39	1.086380
C12	C13	1.335639
C13	H40	1.086546
C13	C14	1.460451
C14	C15	1.496658
C14	C16	1.347223
C15	H42	1.092462
C15	H41	1.082536
C15	H43	1.091459
C16	H44	1.083832
C16	C17	1.470071
C18	H45	1.091442
C18	H46	1.089890
C18	C19	1.515181
C19	H47	1.089913
C19	H48	1.090585
C19	H49	1.088418

Total SCF energy

	Value	Units
Total Energy	-816.41104480	Eh
Nuclear Repulsion	1474.27425559	Eh
Electronic Energy	-2290.68530039	Eh
One Electron Energy	-4033.63935471	Eh
Two Electron Energy	1742.95405431	Eh
Potential Energy	-1628.89324819	Eh
Kinetic Energy	812.48220339	Eh
Virial Ratio	2.00483560
Dispersion correction	-0.022436795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.04663	15.45072	-0.59591
y	17.22250	-16.98529	0.23721
z	-1.70347	2.08859	0.38512
μ [Debye]			1.90158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4110448	Eh
Final Single Point Energy	-816.4334816
Nuclear Repulsion	1474.27425559	Eh
Dispersion correction	-0.022436795	Eh

Report data

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