Hydroprene_CONF197_gas

Title:	Hydroprene_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351086
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_CONF197_gas
O	4.197234	-1.819203	1.306589
O	3.737812	-2.627296	-0.728267
C	-3.588026	-0.193582	-0.166488
C	-2.736831	1.073737	-0.250066
C	-3.288152	2.144143	-1.186336
C	-2.300495	3.274414	-1.468392
C	-1.821399	4.065527	-0.248671
C	-2.883994	-1.275328	0.669474
C	-4.974843	0.082840	0.403856
C	-0.802045	5.117185	-0.674911
C	-2.976222	4.717096	0.505024
C	-1.613383	-1.759677	0.056245
C	-0.404555	-1.643289	0.611482
C	0.854582	-2.084897	0.015092
C	0.790037	-2.768170	-1.315249
C	1.981257	-1.836174	0.710971
C	3.362331	-2.150381	0.313450
C	5.593116	-2.027248	1.105167
C	6.235197	-0.893920	0.331886
H	-3.711309	-0.586675	-1.184242
H	-1.728398	0.804919	-0.580898
H	-2.619205	1.482081	0.760614
H	-4.219079	2.557731	-0.789500
H	-3.556324	1.677687	-2.140151
H	-1.426208	2.855735	-1.978661
H	-2.755401	3.973402	-2.179405
H	-1.315808	3.374773	0.435494
H	-3.565956	-2.125844	0.781509
H	-2.697222	-0.893224	1.678103
H	-4.906369	0.502128	1.410595
H	-5.535060	0.788649	-0.208976
H	-5.567161	-0.831357	0.467542
H	-1.251825	5.847740	-1.351356
H	0.045065	4.666539	-1.194573
H	-0.409197	5.663898	0.183715
H	-3.536863	5.391543	-0.146878
H	-3.678924	3.983567	0.902394
H	-2.612396	5.304721	1.349249
H	-1.712842	-2.224532	-0.920751
H	-0.329466	-1.167868	1.585510
H	0.360433	-2.097429	-2.061968
H	0.134655	-3.638920	-1.255887
H	1.761407	-3.090234	-1.668039
H	1.886960	-1.345538	1.672739
H	5.769283	-2.982590	0.607751
H	6.011715	-2.088636	2.109718
H	6.057770	0.065758	0.817017
H	7.313669	-1.049250	0.285322
H	5.862293	-0.843108	-0.689501

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	C17	1.339055
O1	C18	1.425602
O2	C17	1.205657
C3	C4	1.528926
C3	C9	1.524783
C3	H20	1.097973
C3	C8	1.537748
C4	C5	1.525230
C4	H22	1.096383
C4	H21	1.094829
C5	C6	1.527264
C5	H23	1.093233
C5	H24	1.095108
C6	H25	1.095465
C6	C7	1.530723
C6	H26	1.095930
C7	C11	1.525193
C7	C10	1.525368
C7	H27	1.095831
C8	H28	1.095902
C8	H29	1.094632
C8	C12	1.491676
C9	H30	1.092710
C9	H32	1.091170
C9	H31	1.089758
C10	H35	1.091084
C10	H33	1.092516
C10	H34	1.091204
C11	H38	1.091049
C11	H36	1.092782
C11	H37	1.090760
C12	H39	1.086510
C12	C13	1.335327
C13	H40	1.086459
C13	C14	1.461549
C14	C15	1.496942
C14	C16	1.347408
C15	H41	1.091807
C15	H42	1.091446
C15	H43	1.082472
C16	C17	1.471093
C16	H44	1.083796
C18	H46	1.090007
C18	H45	1.091392
C18	C19	1.514815
C19	H48	1.090595
C19	H47	1.089869
C19	H49	1.088518

Total SCF energy

	Value	Units
Total Energy	-816.41352906	Eh
Nuclear Repulsion	1403.70738544	Eh
Electronic Energy	-2220.12091450	Eh
One Electron Energy	-3892.44071368	Eh
Two Electron Energy	1672.31979918	Eh
Potential Energy	-1628.88508016	Eh
Kinetic Energy	812.47155111	Eh
Virial Ratio	2.00485184
Dispersion correction	-0.019459312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.65628	20.13573	-0.52056
y	22.51462	-22.21978	0.29484
z	-2.97087	3.31207	0.34120
μ [Debye]			1.75057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41352906	Eh
Final Single Point Energy	-816.43298837
Nuclear Repulsion	1403.70738544	Eh
Dispersion correction	-0.019459312	Eh

Report data

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