Hydroprene_CONF446_gas

Title:	Hydroprene_CONF446_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351001
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_CONF446_gas
O	4.146832	-3.246688	1.320541
O	4.318263	-1.708426	-0.294453
C	-3.181106	0.058592	0.609443
C	-3.214042	1.177476	-0.434019
C	-4.097109	2.358062	-0.045102
C	-4.294232	3.373777	-1.167551
C	-3.028935	4.068415	-1.676629
C	-2.557154	-1.230471	0.044654
C	-2.481039	0.487625	1.894448
C	-3.375648	4.997520	-2.835352
C	-2.312394	4.835605	-0.570579
C	-1.127538	-1.085777	-0.358081
C	-0.113393	-1.715036	0.240835
C	1.299408	-1.583425	-0.107278
C	1.652518	-0.658625	-1.229941
C	2.174815	-2.311288	0.613308
C	3.637321	-2.352996	0.463374
C	5.559998	-3.436930	1.325337
C	6.285277	-2.377957	2.130043
H	-4.220257	-0.190516	0.856100
H	-3.577932	0.768477	-1.384184
H	-2.193668	1.526184	-0.625660
H	-3.694546	2.855430	0.841104
H	-5.080514	1.978943	0.251518
H	-4.782597	2.872825	-2.010791
H	-4.997891	4.142823	-0.829570
H	-2.342838	3.304852	-2.060230
H	-3.144042	-1.545580	-0.825190
H	-2.649843	-2.027729	0.787349
H	-1.447252	0.781538	1.704267
H	-2.985278	1.330782	2.366659
H	-2.458951	-0.324389	2.623376
H	-4.057208	5.788345	-2.513335
H	-3.861362	4.456825	-3.649373
H	-2.485058	5.477939	-3.243288
H	-2.972825	5.582458	-0.122931
H	-1.964553	4.181213	0.229664
H	-1.438900	5.361750	-0.958554
H	-0.926004	-0.413564	-1.186281
H	-0.339241	-2.386813	1.064506
H	1.154259	-0.977747	-2.147460
H	2.718048	-0.613480	-1.415981
H	1.296861	0.349899	-1.010307
H	1.781056	-2.950569	1.394850
H	5.942869	-3.473869	0.303737
H	5.703601	-4.419919	1.773783
H	7.344892	-2.629305	2.189846
H	6.201800	-1.395471	1.669527
H	5.899215	-2.321535	3.147746

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	1.425922
O1	C17	1.339038
O2	C17	1.205593
C3	H20	1.096690
C3	C9	1.524927
C3	C4	1.530294
C3	C8	1.539476
C4	H22	1.095211
C4	H21	1.096590
C4	C5	1.524745
C5	H23	1.093066
C5	H24	1.094897
C5	C6	1.526573
C6	H25	1.095676
C6	C7	1.530575
C6	H26	1.095810
C7	C11	1.524912
C7	C10	1.525151
C7	H27	1.095859
C8	H28	1.095609
C8	H29	1.093530
C8	C12	1.492291
C9	H32	1.091417
C9	H31	1.090025
C9	H30	1.091453
C10	H35	1.091038
C10	H33	1.092531
C10	H34	1.091283
C11	H36	1.092862
C11	H38	1.091029
C11	H37	1.090693
C12	H39	1.085542
C12	C13	1.335349
C13	H40	1.086612
C13	C14	1.460997
C14	C15	1.496768
C14	C16	1.347355
C15	H43	1.091720
C15	H42	1.082591
C15	H41	1.091761
C16	C17	1.470763
C16	H44	1.083759
C18	H46	1.089951
C18	C19	1.514927
C18	H45	1.091614
C19	H49	1.089930
C19	H47	1.090659
C19	H48	1.088266

Total SCF energy

	Value	Units
Total Energy	-816.41233002	Eh
Nuclear Repulsion	1392.43720663	Eh
Electronic Energy	-2208.84953666	Eh
One Electron Energy	-3869.86734382	Eh
Two Electron Energy	1661.01780717	Eh
Potential Energy	-1628.89164991	Eh
Kinetic Energy	812.47931989	Eh
Virial Ratio	2.00484075
Dispersion correction	-0.019736254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.15246	21.46912	-0.68334
y	23.32588	-23.41963	-0.09376
z	-2.63080	2.91650	0.28570
μ [Debye]			1.89764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41233002	Eh
Final Single Point Energy	-816.43206628
Nuclear Repulsion	1392.43720663	Eh
Dispersion correction	-0.019736254	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License