Hydroprene_CONF1123_gas

Title:	Hydroprene_CONF1123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351125
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_CONF1123_gas
O	4.905455	-2.457655	0.927270
O	3.926473	-3.897999	-0.470725
C	-2.251359	0.654424	-0.235509
C	-3.210969	1.673247	0.383234
C	-3.433622	2.927803	-0.455062
C	-4.289623	3.960636	0.271206
C	-4.535602	5.272191	-0.482787
C	-1.910868	-0.432682	0.799127
C	-2.807116	0.052549	-1.520995
C	-3.243707	6.040378	-0.745560
C	-5.316710	5.063486	-1.776564
C	-0.917178	-1.434817	0.309768
C	0.371534	-1.435770	0.660291
C	1.390194	-2.365733	0.177944
C	0.955898	-3.445055	-0.763730
C	2.648691	-2.173984	0.619679
C	3.846926	-2.954817	0.275530
C	6.165148	-3.087277	0.708625
C	7.188035	-2.376593	1.563802
H	-1.315530	1.172503	-0.477117
H	-2.819945	1.974314	1.361512
H	-4.173835	1.188287	0.583666
H	-3.905371	2.663491	-1.404852
H	-2.459860	3.359300	-0.707543
H	-5.257447	3.509154	0.515300
H	-3.819829	4.194693	1.232797
H	-5.155009	5.892289	0.174952
H	-2.835741	-0.944748	1.088068
H	-1.527835	0.049993	1.702487
H	-3.725083	-0.507783	-1.325470
H	-3.041696	0.820368	-2.257626
H	-2.096246	-0.627612	-1.991117
H	-2.674673	6.194067	0.173057
H	-3.452120	7.023010	-1.171183
H	-2.596992	5.515833	-1.451149
H	-4.738717	4.502111	-2.512895
H	-6.246099	4.519117	-1.600087
H	-5.577781	6.018814	-2.234317
H	-1.281875	-2.182513	-0.386911
H	0.714109	-0.679408	1.361541
H	1.770902	-4.090812	-1.064998
H	0.515476	-3.005803	-1.660914
H	0.181749	-4.057533	-0.297564
H	2.826095	-1.354500	1.306340
H	6.433042	-3.031304	-0.349613
H	6.106070	-4.146876	0.969412
H	8.166700	-2.834593	1.421924
H	7.270093	-1.323172	1.297337
H	6.938660	-2.442911	2.622527

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	1.338812
O1	C18	1.425151
O2	C17	1.205328
C3	C4	1.530260
C3	C9	1.524334
C3	H20	1.096611
C3	C8	1.538897
C4	H21	1.095705
C4	H22	1.096572
C4	C5	1.525197
C5	C6	1.525433
C5	H23	1.092936
C5	H24	1.094600
C6	H26	1.095512
C6	C7	1.532706
C6	H25	1.095491
C7	H27	1.095813
C7	C10	1.525829
C7	C11	1.525630
C8	H29	1.093503
C8	C12	1.493709
C8	H28	1.095942
C9	H32	1.090399
C9	H31	1.089587
C9	H30	1.093099
C10	H34	1.090943
C10	H33	1.091456
C10	H35	1.091441
C11	H36	1.091513
C11	H38	1.091030
C11	H37	1.091442
C12	C13	1.335532
C12	H39	1.085087
C13	H40	1.086827
C13	C14	1.461218
C14	C16	1.347484
C14	C15	1.496763
C15	H41	1.082588
C15	H42	1.091720
C15	H43	1.091672
C16	H44	1.083757
C16	C17	1.471022
C18	C19	1.510860
C18	H46	1.092818
C18	H45	1.093054
C19	H48	1.089694
C19	H49	1.089718
C19	H47	1.089807

Total SCF energy

	Value	Units
Total Energy	-816.41255009	Eh
Nuclear Repulsion	1346.89598112	Eh
Electronic Energy	-2163.30853121	Eh
One Electron Energy	-3778.74557642	Eh
Two Electron Energy	1615.43704521	Eh
Potential Energy	-1628.88358982	Eh
Kinetic Energy	812.47103973	Eh
Virial Ratio	2.00485126
Dispersion correction	-0.018394420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.03593	25.62293	-0.41300
y	25.87540	-25.17932	0.69608
z	-4.72412	5.05211	0.32799
μ [Debye]			2.21978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41255009	Eh
Final Single Point Energy	-816.43094451
Nuclear Repulsion	1346.89598112	Eh
Dispersion correction	-0.018394420	Eh

Report data

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