Hydroprene_CONF407_gas

Title:	Hydroprene_CONF407_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351010
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_CONF407_gas
O	4.083144	-1.699174	1.268255
O	3.614623	-2.644651	-0.704694
C	-3.743336	-0.182245	-0.246831
C	-2.883986	1.024725	-0.636957
C	-2.427534	1.908240	0.519312
C	-1.422960	2.980190	0.101703
C	-1.886854	3.952677	-0.984940
C	-2.996436	-1.180309	0.652443
C	-5.063206	0.228285	0.397619
C	-3.143729	4.714077	-0.579087
C	-0.761885	4.921304	-1.333887
C	-1.731049	-1.679063	0.041041
C	-0.516323	-1.527514	0.574707
C	0.738786	-1.991905	-0.012666
C	0.667576	-2.710876	-1.323739
C	1.867702	-1.735193	0.676692
C	3.244791	-2.089345	0.299585
C	5.475518	-1.946917	1.090686
C	6.143055	-0.884852	0.241846
H	-3.983383	-0.708225	-1.179117
H	-3.452967	1.624852	-1.353876
H	-2.000521	0.672051	-1.179320
H	-1.952667	1.293150	1.288847
H	-3.290790	2.372890	1.003792
H	-1.135374	3.558882	0.986777
H	-0.508524	2.484053	-0.240833
H	-2.116312	3.378251	-1.889389
H	-3.660392	-2.031796	0.839867
H	-2.793858	-0.735073	1.630330
H	-4.910299	0.711186	1.364126
H	-5.611778	0.926568	-0.236513
H	-5.706064	-0.637256	0.565577
H	-3.991218	4.049751	-0.404360
H	-3.442518	5.421109	-1.354526
H	-2.977059	5.284273	0.338195
H	0.134430	4.390569	-1.658973
H	-1.053124	5.599638	-2.137382
H	-0.487428	5.532691	-0.471077
H	-1.838254	-2.185455	-0.914446
H	-0.433335	-1.012588	1.527985
H	0.207261	-2.070189	-2.078395
H	0.035754	-3.596138	-1.230726
H	1.640256	-3.019711	-1.684877
H	1.778093	-1.210242	1.620600
H	5.636219	-2.938896	0.664798
H	5.888277	-1.942944	2.099529
H	5.778038	-0.902592	-0.783486
H	5.979571	0.110751	0.654087
H	7.218873	-1.061859	0.215763

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	1.339175
O1	C18	1.425347
O2	C17	1.205702
C3	C4	1.532141
C3	C9	1.525093
C3	H20	1.097012
C3	C8	1.537103
C4	H21	1.094470
C4	C5	1.525092
C4	H22	1.095010
C5	C6	1.527299
C5	H23	1.093626
C5	H24	1.093541
C6	H25	1.095877
C6	C7	1.530268
C6	H26	1.095297
C7	C10	1.524527
C7	H27	1.095739
C7	C11	1.524978
C8	H28	1.095899
C8	H29	1.093406
C8	C12	1.491232
C9	H30	1.091196
C9	H32	1.091163
C9	H31	1.091171
C10	H33	1.090915
C10	H34	1.091089
C10	H35	1.092844
C11	H38	1.092503
C11	H37	1.091128
C11	H36	1.091211
C12	H39	1.086684
C12	C13	1.335412
C13	H40	1.086635
C13	C14	1.461494
C14	C15	1.496964
C14	C16	1.347430
C15	H41	1.091730
C15	H42	1.091577
C15	H43	1.082546
C16	C17	1.471057
C16	H44	1.083774
C18	H46	1.090023
C18	H45	1.091434
C18	C19	1.514634
C19	H48	1.089906
C19	H49	1.090594
C19	H47	1.088512

Total SCF energy

	Value	Units
Total Energy	-816.41221703	Eh
Nuclear Repulsion	1422.34784300	Eh
Electronic Energy	-2238.76006003	Eh
One Electron Energy	-3929.72891340	Eh
Two Electron Energy	1690.96885337	Eh
Potential Energy	-1628.88898681	Eh
Kinetic Energy	812.47676978	Eh
Virial Ratio	2.00484377
Dispersion correction	-0.020360780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.69397	19.15310	-0.54086
y	21.88061	-21.57213	0.30848
z	-3.60537	3.90363	0.29826
μ [Debye]			1.75486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41221703	Eh
Final Single Point Energy	-816.43257781
Nuclear Repulsion	1422.347843	Eh
Dispersion correction	-0.020360780	Eh

Report data

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