Hydroprene_CONF388_gas

Title:	Hydroprene_CONF388_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351016
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_CONF388_gas
O	4.168881	-1.410284	0.829325
O	3.534657	-2.768040	-0.825082
C	-3.896503	-0.454054	-0.192310
C	-3.203616	0.654506	-0.990766
C	-2.692542	1.837522	-0.176553
C	-2.017564	2.885030	-1.054051
C	-1.446621	4.086769	-0.299752
C	-2.962059	-1.118177	0.830396
C	-5.173617	0.027214	0.488921
C	-0.616725	4.956697	-1.237851
C	-2.536321	4.919236	0.369739
C	-1.737687	-1.699698	0.209617
C	-0.485247	-1.395797	0.559164
C	0.723098	-1.962548	-0.035956
C	0.549177	-2.936936	-1.158798
C	1.904937	-1.566428	0.475835
C	3.247286	-2.000998	0.059256
C	5.535595	-1.719660	0.567472
C	6.378461	-0.981402	1.581084
H	-4.183349	-1.227552	-0.915395
H	-3.904024	1.021672	-1.748559
H	-2.365170	0.222589	-1.546431
H	-1.973270	1.494497	0.574317
H	-3.519919	2.290373	0.375982
H	-1.207437	2.401120	-1.610524
H	-2.727284	3.243059	-1.809849
H	-0.779852	3.705323	0.483425
H	-3.518961	-1.919773	1.329345
H	-2.687984	-0.407160	1.614671
H	-4.966593	0.755694	1.274487
H	-5.850025	0.497395	-0.226448
H	-5.709789	-0.803024	0.951320
H	-1.231849	5.356362	-2.047515
H	0.197445	4.390190	-1.692428
H	-0.175455	5.804689	-0.711909
H	-3.243003	5.302319	-0.370656
H	-3.105009	4.347979	1.103655
H	-2.111101	5.778634	0.890288
H	-1.913147	-2.418426	-0.586413
H	-0.331623	-0.673632	1.356623
H	-0.013674	-2.474394	-1.971696
H	-0.030244	-3.798530	-0.821410
H	1.492124	-3.292936	-1.553788
H	1.892196	-0.853913	1.292621
H	5.798032	-1.420475	-0.450584
H	5.697207	-2.798171	0.636904
H	6.237914	0.096945	1.510653
H	6.142713	-1.291812	2.598807
H	7.432780	-1.192980	1.403927

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	1.425548
O1	C17	1.338390
O2	C17	1.205400
C3	C4	1.531839
C3	H20	1.097010
C3	C9	1.525357
C3	C8	1.536285
C4	H22	1.094672
C4	C5	1.524358
C4	H21	1.095277
C5	H24	1.093125
C5	H23	1.094908
C5	C6	1.524097
C6	H26	1.096867
C6	C7	1.529418
C6	H25	1.095508
C7	C11	1.525997
C7	C10	1.524969
C7	H27	1.097018
C8	C12	1.490845
C8	H28	1.096196
C8	H29	1.093503
C9	H30	1.091172
C9	H32	1.091141
C9	H31	1.091032
C10	H33	1.092550
C10	H35	1.091066
C10	H34	1.091074
C11	H38	1.091031
C11	H37	1.090125
C11	H36	1.092857
C12	H39	1.086747
C12	C13	1.335344
C13	H40	1.086767
C13	C14	1.461325
C14	C16	1.347436
C14	C15	1.496815
C15	H43	1.082544
C15	H41	1.091581
C15	H42	1.091743
C16	C17	1.471153
C16	H44	1.083965
C18	H46	1.092760
C18	H45	1.093080
C18	C19	1.510913
C19	H47	1.089746
C19	H49	1.089834
C19	H48	1.089813

Total SCF energy

	Value	Units
Total Energy	-816.41401406	Eh
Nuclear Repulsion	1407.46317016	Eh
Electronic Energy	-2223.87718422	Eh
One Electron Energy	-3899.92248233	Eh
Two Electron Energy	1676.04529811	Eh
Potential Energy	-1628.89032690	Eh
Kinetic Energy	812.47631284	Eh
Virial Ratio	2.00484654
Dispersion correction	-0.019326577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.39131	18.89406	-0.49726
y	20.93011	-20.56033	0.36978
z	-0.55565	0.96011	0.40446
μ [Debye]			1.88092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41401406	Eh
Final Single Point Energy	-816.43334064
Nuclear Repulsion	1407.46317016	Eh
Dispersion correction	-0.019326577	Eh

Report data

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