Hydroprene_CONF84_gas

Title:	Hydroprene_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350940
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_CONF84_gas
O	3.985344	-1.494384	1.426930
O	3.671064	-1.425952	-0.786525
C	-4.060075	-0.403328	0.128660
C	-3.561632	1.005000	0.474048
C	-2.527471	1.597040	-0.477638
C	-2.159099	3.029492	-0.109873
C	-1.007634	3.624262	-0.921917
C	-3.093229	-1.515166	0.568100
C	-5.426390	-0.649317	0.762889
C	-1.323666	3.690920	-2.412781
C	-0.645250	5.008024	-0.392191
C	-1.759732	-1.496676	-0.098628
C	-0.588023	-1.506306	0.542416
C	0.727595	-1.478622	-0.091223
C	0.775094	-1.411762	-1.586059
C	1.801196	-1.500068	0.723056
C	3.217557	-1.470973	0.329824
C	5.400364	-1.470925	1.250553
C	5.965746	-2.836578	0.917986
H	-4.178994	-0.468890	-0.960593
H	-3.163715	1.003099	1.495686
H	-4.423279	1.681086	0.496156
H	-2.925837	1.560633	-1.496430
H	-1.620780	0.987970	-0.480145
H	-3.040972	3.673722	-0.211685
H	-1.887575	3.059952	0.951090
H	-0.134979	2.972872	-0.788663
H	-3.569508	-2.478470	0.348778
H	-2.968670	-1.477608	1.655006
H	-5.806425	-1.645598	0.531172
H	-5.374490	-0.560507	1.850395
H	-6.161488	0.074999	0.410252
H	-2.212044	4.300645	-2.595190
H	-1.504944	2.705244	-2.841894
H	-0.498912	4.138204	-2.969570
H	0.204452	5.431753	-0.929646
H	-1.482915	5.700792	-0.502578
H	-0.383121	4.975579	0.666627
H	-1.778539	-1.482737	-1.184908
H	-0.594401	-1.520973	1.628711
H	1.786353	-1.392379	-1.971697
H	0.254823	-0.517264	-1.935652
H	0.256446	-2.269760	-2.017851
H	1.628265	-1.544022	1.792019
H	5.791063	-1.119212	2.205357
H	5.676264	-0.743222	0.485071
H	5.632580	-3.182838	-0.058491
H	7.055005	-2.784588	0.899645
H	5.680864	-3.575383	1.667045

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	1.426163
O1	C17	1.339286
O2	C17	1.205790
C3	H20	1.097685
C3	C8	1.537557
C3	C9	1.526294
C3	C4	1.533338
C4	H21	1.096397
C4	C5	1.525027
C4	H22	1.095453
C5	C6	1.524096
C5	H23	1.094513
C5	H24	1.092273
C6	C7	1.529392
C6	H25	1.096858
C6	H26	1.095580
C7	H27	1.097084
C7	C11	1.525362
C7	C10	1.525449
C8	H29	1.094664
C8	H28	1.096767
C8	C12	1.491000
C9	H32	1.090576
C9	H31	1.092360
C9	H30	1.091190
C10	H34	1.090210
C10	H33	1.092819
C10	H35	1.091007
C11	H38	1.091265
C11	H36	1.091053
C11	H37	1.092609
C12	H39	1.086532
C12	C13	1.335639
C13	C14	1.460519
C13	H40	1.086413
C14	C16	1.347638
C14	C15	1.497084
C15	H42	1.092256
C15	H41	1.082468
C15	H43	1.091605
C16	C17	1.470223
C16	H44	1.083752
C18	H46	1.091620
C18	H45	1.089953
C18	C19	1.515013
C19	H48	1.090653
C19	H49	1.089991
C19	H47	1.088303

Total SCF energy

	Value	Units
Total Energy	-816.41199292	Eh
Nuclear Repulsion	1426.87684673	Eh
Electronic Energy	-2243.28883966	Eh
One Electron Energy	-3938.82281096	Eh
Two Electron Energy	1695.53397130	Eh
Potential Energy	-1628.88931163	Eh
Kinetic Energy	812.47731871	Eh
Virial Ratio	2.00484281
Dispersion correction	-0.019946063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.76310	18.18718	-0.57592
y	14.97636	-15.02059	-0.04423
z	-3.78669	4.18455	0.39786
μ [Debye]			1.78276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41199292	Eh
Final Single Point Energy	-816.43193899
Nuclear Repulsion	1426.87684673	Eh
Dispersion correction	-0.019946063	Eh

Report data

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