Hydroprene_CONF204_gas

Title:	Hydroprene_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351082
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_CONF204_gas
O	5.222561	-2.259286	0.927888
O	3.831012	-4.006590	0.806694
C	-2.314951	0.714350	-0.185536
C	-3.114024	1.909132	-0.707754
C	-4.480453	2.092271	-0.056726
C	-5.347590	3.148924	-0.737351
C	-4.756352	4.559528	-0.799825
C	-1.030192	0.547779	-1.011020
C	-1.993632	0.840706	1.299077
C	-5.725094	5.501286	-1.507313
C	-4.401643	5.097303	0.582155
C	-0.275347	-0.697240	-0.689663
C	0.994004	-0.732770	-0.277397
C	1.758821	-1.940034	0.027070
C	1.053411	-3.255259	-0.088139
C	3.048303	-1.772998	0.380529
C	4.025023	-2.820052	0.716782
C	6.314791	-3.118218	1.248096
C	6.916069	-3.771910	0.020891
H	-2.924410	-0.187232	-0.331139
H	-3.252880	1.794410	-1.789000
H	-2.512426	2.815938	-0.577759
H	-4.365195	2.337570	1.002133
H	-5.016758	1.138061	-0.081758
H	-5.571788	2.818537	-1.757530
H	-6.312868	3.198459	-0.220816
H	-3.836968	4.524004	-1.395208
H	-0.388930	1.424133	-0.872213
H	-1.301358	0.527524	-2.073072
H	-2.895401	0.872734	1.909880
H	-1.391012	0.003571	1.652108
H	-1.427775	1.755172	1.495062
H	-6.658900	5.594844	-0.947938
H	-5.975397	5.141503	-2.506696
H	-5.303935	6.502172	-1.612864
H	-3.637089	4.496199	1.076162
H	-4.020199	6.117661	0.520493
H	-5.279278	5.114635	1.233114
H	-0.827731	-1.625024	-0.811775
H	1.524121	0.208502	-0.161597
H	0.674927	-3.390228	-1.103218
H	0.188862	-3.276004	0.578158
H	1.692012	-4.094947	0.154781
H	3.438423	-0.762447	0.415673
H	6.006221	-3.872348	1.974448
H	7.045369	-2.467463	1.728498
H	6.219871	-4.464233	-0.448526
H	7.218695	-3.027317	-0.715351
H	7.804300	-4.335984	0.307788

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	1.339075
O1	C18	1.425926
O2	C17	1.205652
C3	H20	1.097948
C3	C4	1.529292
C3	C9	1.524233
C3	C8	1.536156
C4	H21	1.096146
C4	H22	1.095954
C4	C5	1.524633
C5	C6	1.526988
C5	H24	1.094882
C5	H23	1.092995
C6	C7	1.530774
C6	H26	1.095912
C6	H25	1.095530
C7	C11	1.524759
C7	C10	1.525093
C7	H27	1.095906
C8	H29	1.096310
C8	H28	1.094751
C8	C12	1.491018
C9	H31	1.090219
C9	H30	1.089630
C9	H32	1.093093
C10	H35	1.091004
C10	H33	1.092542
C10	H34	1.091266
C11	H37	1.091069
C11	H36	1.090831
C11	H38	1.092836
C12	C13	1.335095
C12	H39	1.086657
C13	H40	1.086474
C13	C14	1.461209
C14	C16	1.347441
C14	C15	1.496895
C15	H41	1.091720
C15	H43	1.082542
C15	H42	1.091708
C16	H44	1.083809
C16	C17	1.470840
C18	H46	1.089960
C18	H45	1.091565
C18	C19	1.514886
C19	H49	1.090616
C19	H47	1.088281
C19	H48	1.089979

Total SCF energy

	Value	Units
Total Energy	-816.41356679	Eh
Nuclear Repulsion	1356.36716388	Eh
Electronic Energy	-2172.78073068	Eh
One Electron Energy	-3797.71092689	Eh
Two Electron Energy	1624.93019621	Eh
Potential Energy	-1628.89101704	Eh
Kinetic Energy	812.47745025	Eh
Virial Ratio	2.00484459
Dispersion correction	-0.019158481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.18638	28.89746	-0.28892
y	23.19467	-22.55099	0.64368
z	-3.43300	3.20554	-0.22746
μ [Debye]			1.88424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41356679	Eh
Final Single Point Energy	-816.43272528
Nuclear Repulsion	1356.36716388	Eh
Dispersion correction	-0.019158481	Eh

Report data

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