Hydroprene_CONF246_gas

Title:	Hydroprene_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351066
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_CONF246_gas
O	4.276881	-3.127078	1.764298
O	4.567666	-1.926213	-0.100758
C	-2.879809	0.139478	0.366200
C	-2.691522	1.281374	-0.634766
C	-3.509025	2.531036	-0.327672
C	-3.302775	3.627509	-1.366016
C	-4.045070	4.934730	-1.083911
C	-2.298615	-1.184109	-0.167227
C	-2.301782	0.472087	1.737267
C	-3.636454	6.003869	-2.092270
C	-5.559433	4.751403	-1.089972
C	-0.841740	-1.117048	-0.485362
C	0.115567	-1.725463	0.219653
C	1.548958	-1.659480	-0.057770
C	1.988386	-0.855117	-1.241396
C	2.365589	-2.325508	0.781940
C	3.833134	-2.410447	0.723561
C	5.683369	-3.323120	1.891726
C	6.193791	-4.448899	1.015690
H	-3.957639	-0.025556	0.483327
H	-2.962402	0.927409	-1.636436
H	-1.630770	1.551409	-0.686557
H	-3.242801	2.922279	0.659023
H	-4.566642	2.256454	-0.271006
H	-2.230856	3.842024	-1.437929
H	-3.599396	3.255930	-2.354420
H	-3.748420	5.280784	-0.086198
H	-2.847397	-1.463374	-1.072911
H	-2.482435	-1.975338	0.564731
H	-2.449866	-0.351856	2.437481
H	-1.228925	0.663692	1.679141
H	-2.773218	1.352575	2.173549
H	-2.559603	6.179137	-2.076840
H	-4.128965	6.955602	-1.887315
H	-3.907004	5.707184	-3.108298
H	-5.896279	4.051304	-0.325399
H	-6.070838	5.697742	-0.907865
H	-5.901457	4.374419	-2.057041
H	-0.567460	-0.518637	-1.348380
H	-0.176504	-2.322329	1.079404
H	3.063053	-0.856600	-1.372518
H	1.653884	0.178788	-1.136521
H	1.529135	-1.246381	-2.151160
H	1.914602	-2.865271	1.606514
H	5.833622	-3.562955	2.944354
H	6.218476	-2.395933	1.678238
H	7.249641	-4.623175	1.226007
H	5.657840	-5.377211	1.213220
H	6.100257	-4.209915	-0.041907

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	1.425791
O1	C17	1.339255
O2	C17	1.205621
C3	C8	1.540848
C3	H20	1.096664
C3	C4	1.530134
C3	C9	1.524654
C4	H21	1.096362
C4	C5	1.524557
C4	H22	1.095808
C5	H24	1.094148
C5	H23	1.094310
C5	C6	1.524123
C6	H26	1.096812
C6	C7	1.529514
C6	H25	1.095536
C7	C11	1.525431
C7	H27	1.096898
C7	C10	1.525389
C8	C12	1.492713
C8	H28	1.095178
C8	H29	1.093433
C9	H30	1.091380
C9	H32	1.089887
C9	H31	1.091381
C10	H35	1.092489
C10	H33	1.091130
C10	H34	1.091040
C11	H37	1.090988
C11	H36	1.090035
C11	H38	1.092849
C12	C13	1.335534
C12	H39	1.085415
C13	C14	1.461481
C13	H40	1.086612
C14	C15	1.497019
C14	C16	1.347439
C15	H42	1.091719
C15	H43	1.091636
C15	H41	1.082638
C16	C17	1.471160
C16	H44	1.083815
C18	H46	1.091601
C18	H45	1.090010
C18	C19	1.515041
C19	H47	1.090607
C19	H48	1.089965
C19	H49	1.088289

Total SCF energy

	Value	Units
Total Energy	-816.41319291	Eh
Nuclear Repulsion	1367.54754117	Eh
Electronic Energy	-2183.96073408	Eh
One Electron Energy	-3820.10427070	Eh
Two Electron Energy	1636.14353662	Eh
Potential Energy	-1628.88810138	Eh
Kinetic Energy	812.47490846	Eh
Virial Ratio	2.00484727
Dispersion correction	-0.018993022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.01491	25.31124	-0.70366
y	21.97573	-22.00588	-0.03015
z	-5.65772	5.93971	0.28199
μ [Debye]			1.92837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41319291	Eh
Final Single Point Energy	-816.43218594
Nuclear Repulsion	1367.54754117	Eh
Dispersion correction	-0.018993022	Eh

Report data

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