Hydroprene_CONF19_gas

Title:	Hydroprene_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351091
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_CONF19_gas
O	3.608245	-1.200790	1.263580
O	3.303861	-1.577421	-0.920835
C	-4.172556	-0.249654	0.116481
C	-3.370594	0.987729	0.543246
C	-2.366487	1.502254	-0.484055
C	-1.491106	2.618617	0.073907
C	-0.456521	3.177959	-0.904221
C	-3.443863	-1.563950	0.457126
C	-5.548743	-0.259365	0.775438
C	0.217270	4.413729	-0.316447
C	0.593000	2.138760	-1.286934
C	-2.116265	-1.713960	-0.201943
C	-0.944999	-1.697935	0.439498
C	0.368904	-1.729842	-0.196940
C	0.417190	-1.936563	-1.678639
C	1.439278	-1.534078	0.597771
C	2.849176	-1.451629	0.188650
C	5.010827	-1.040440	1.065350
C	5.364164	0.355908	0.597387
H	-4.319042	-0.211148	-0.970136
H	-2.851000	0.768600	1.483766
H	-4.064968	1.801067	0.778229
H	-2.907332	1.864484	-1.365169
H	-1.737272	0.682009	-0.830110
H	-2.135179	3.435778	0.418001
H	-0.969395	2.253433	0.966867
H	-0.983953	3.483901	-1.816034
H	-4.086106	-2.399667	0.158398
H	-3.330562	-1.631866	1.543746
H	-5.460830	-0.265445	1.864248
H	-6.125751	0.623669	0.498736
H	-6.129159	-1.137423	0.487567
H	0.756646	4.166908	0.600970
H	-0.510869	5.188506	-0.071359
H	0.937083	4.845780	-1.012946
H	1.118593	1.767923	-0.403683
H	0.160234	1.275742	-1.792786
H	1.340147	2.561829	-1.959913
H	-2.134155	-1.799542	-1.284867
H	-0.950479	-1.597994	1.521325
H	-0.126860	-2.842955	-1.949170
H	1.428390	-2.012387	-2.057510
H	-0.075028	-1.106515	-2.190616
H	1.266054	-1.394198	1.658406
H	5.386329	-1.788758	0.365742
H	5.453105	-1.239407	2.040980
H	4.987072	1.110178	1.287179
H	6.448265	0.461425	0.548045
H	4.965477	0.559531	-0.394253

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	1.425568
O1	C17	1.339620
O2	C17	1.205620
C3	C8	1.540911
C3	H20	1.097122
C3	C9	1.525847
C3	C4	1.535053
C4	H21	1.096619
C4	H22	1.094939
C4	C5	1.525881
C5	C6	1.524428
C5	H24	1.090169
C5	H23	1.095484
C6	C7	1.529694
C6	H25	1.095894
C6	H26	1.096777
C7	C11	1.525745
C7	C10	1.525320
C7	H27	1.096899
C8	H29	1.094620
C8	H28	1.095508
C8	C12	1.489762
C9	H31	1.090528
C9	H30	1.092370
C9	H32	1.091210
C10	H33	1.092475
C10	H35	1.090830
C10	H34	1.091116
C11	H37	1.089942
C11	H38	1.090925
C11	H36	1.092657
C12	H39	1.086448
C12	C13	1.335503
C13	H40	1.086447
C13	C14	1.460278
C14	C15	1.496829
C14	C16	1.347438
C15	H42	1.082505
C15	H41	1.091203
C15	H43	1.092419
C16	C17	1.470371
C16	H44	1.083753
C18	C19	1.514472
C18	H46	1.089519
C18	H45	1.091070
C19	H49	1.088009
C19	H47	1.089465
C19	H48	1.090341

Total SCF energy

	Value	Units
Total Energy	-816.41091061	Eh
Nuclear Repulsion	1481.21626439	Eh
Electronic Energy	-2297.62717500	Eh
One Electron Energy	-4047.55020705	Eh
Two Electron Energy	1749.92303205	Eh
Potential Energy	-1628.89706784	Eh
Kinetic Energy	812.48615723	Eh
Virial Ratio	2.00483055
Dispersion correction	-0.022334317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.05701	13.45983	-0.59717
y	16.58575	-16.37766	0.20810
z	-1.86293	2.20344	0.34051
μ [Debye]			1.82562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41091061	Eh
Final Single Point Energy	-816.43324493
Nuclear Repulsion	1481.21626439	Eh
Dispersion correction	-0.022334317	Eh

Report data

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