Hydroprene_CONF129_gas

Title:	Hydroprene_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351110
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_CONF129_gas
O	3.835995	-0.823533	0.937734
O	3.384967	-2.455183	-0.523539
C	-4.064700	-0.466623	-0.311879
C	-3.228712	0.597486	-1.030586
C	-2.650406	1.695821	-0.145395
C	-1.742917	2.639322	-0.925608
C	-1.083883	3.739095	-0.091154
C	-3.270548	-1.206018	0.779750
C	-5.355221	0.100582	0.269980
C	-0.112658	3.171988	0.941117
C	-0.368276	4.735039	-0.998080
C	-1.990830	-1.781435	0.275191
C	-0.778098	-1.396431	0.680689
C	0.493849	-1.894190	0.163289
C	0.444408	-2.983837	-0.861273
C	1.614853	-1.318157	0.639938
C	3.002578	-1.624423	0.262020
C	5.235011	-0.967191	0.702038
C	5.686707	-0.257575	-0.557864
H	-4.343438	-1.209688	-1.068816
H	-3.843567	1.051701	-1.814626
H	-2.401979	0.104365	-1.551027
H	-2.084746	1.244360	0.672691
H	-3.454353	2.273137	0.322251
H	-0.957598	2.055768	-1.420980
H	-2.324187	3.102891	-1.730215
H	-1.874772	4.277992	0.445032
H	-3.900193	-2.011659	1.172786
H	-3.075074	-0.536127	1.621540
H	-5.977975	-0.688293	0.694936
H	-5.158244	0.821625	1.065178
H	-5.944214	0.607290	-0.495892
H	0.376215	3.969993	1.502006
H	0.670191	2.582759	0.456640
H	-0.608819	2.527201	1.667090
H	-1.053146	5.183722	-1.719405
H	0.084385	5.545226	-0.424338
H	0.429894	4.246631	-1.561950
H	-2.084322	-2.538354	-0.498669
H	-0.710493	-0.630905	1.448996
H	-0.091436	-2.639152	-1.748113
H	-0.107273	-3.840478	-0.470143
H	1.428100	-3.317440	-1.165889
H	1.508286	-0.532376	1.379010
H	5.509588	-2.023313	0.668859
H	5.708333	-0.524326	1.578290
H	6.773808	-0.305621	-0.632229
H	5.271652	-0.719984	-1.451244
H	5.400710	0.794112	-0.542677

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	1.425986
O1	C17	1.338879
O2	C17	1.205606
C3	C4	1.532235
C3	C9	1.525033
C3	H20	1.096720
C3	C8	1.539167
C4	H22	1.094310
C4	C5	1.524579
C4	H21	1.095024
C5	H23	1.092270
C5	H24	1.094677
C5	C6	1.523963
C6	H25	1.096656
C6	H26	1.095520
C6	C7	1.529752
C7	H27	1.097001
C7	C10	1.526588
C7	C11	1.525291
C8	C12	1.491094
C8	H29	1.093423
C8	H28	1.095439
C9	H32	1.090975
C9	H30	1.091208
C9	H31	1.091349
C10	H33	1.091057
C10	H35	1.090396
C10	H34	1.093051
C11	H37	1.091093
C11	H38	1.092505
C11	H36	1.091180
C12	C13	1.335431
C12	H39	1.086520
C13	H40	1.086690
C13	C14	1.460588
C14	C16	1.347464
C14	C15	1.496497
C15	H43	1.082466
C15	H41	1.091981
C15	H42	1.091407
C16	H44	1.083991
C16	C17	1.470511
C18	H45	1.091736
C18	H46	1.089945
C18	C19	1.514905
C19	H49	1.089986
C19	H47	1.090700
C19	H48	1.088219

Total SCF energy

	Value	Units
Total Energy	-816.41272041	Eh
Nuclear Repulsion	1452.65534148	Eh
Electronic Energy	-2269.06806190	Eh
One Electron Energy	-3990.36440885	Eh
Two Electron Energy	1721.29634695	Eh
Potential Energy	-1628.89425961	Eh
Kinetic Energy	812.48153920	Eh
Virial Ratio	2.00483849
Dispersion correction	-0.020925260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.73393	15.14897	-0.58496
y	17.65611	-17.23568	0.42043
z	-3.42512	3.62417	0.19905
μ [Debye]			1.89966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41272041	Eh
Final Single Point Energy	-816.43364567
Nuclear Repulsion	1452.65534148	Eh
Dispersion correction	-0.020925260	Eh

Report data

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