Hydroprene_CONF228_gas

Title:	Hydroprene_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351071
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_CONF228_gas
O	4.117714	-2.458173	1.687741
O	4.024311	-2.102530	-0.518393
C	-3.402967	-0.004309	0.040257
C	-2.692877	1.052896	0.890350
C	-2.908792	2.498219	0.447077
C	-2.238721	2.825736	-0.884263
C	-2.227898	4.311134	-1.248072
C	-2.798406	-1.397378	0.285189
C	-4.904121	-0.022237	0.305516
C	-1.403587	4.544234	-2.509463
C	-3.635442	4.873085	-1.421174
C	-1.417236	-1.523344	-0.262697
C	-0.319459	-1.755247	0.461336
C	1.040517	-1.848443	-0.065359
C	1.225659	-1.674770	-1.540551
C	2.027236	-2.079956	0.822484
C	3.466560	-2.203088	0.545560
C	5.535681	-2.594666	1.634625
C	6.243173	-1.255215	1.645062
H	-3.250963	0.232113	-1.019574
H	-1.616687	0.854286	0.896635
H	-3.024632	0.936573	1.928304
H	-2.499997	3.160326	1.217043
H	-3.977969	2.723515	0.402107
H	-1.204248	2.465934	-0.849105
H	-2.719961	2.271263	-1.697865
H	-1.745215	4.852701	-0.425359
H	-3.436879	-2.146320	-0.196602
H	-2.809658	-1.622855	1.356290
H	-5.113700	-0.304678	1.339756
H	-5.358789	0.953817	0.133897
H	-5.414916	-0.736589	-0.341995
H	-1.348141	5.604437	-2.761012
H	-1.843849	4.026814	-3.365000
H	-0.382077	4.178668	-2.393752
H	-4.170554	4.344501	-2.213880
H	-4.228803	4.791552	-0.510466
H	-3.606277	5.928959	-1.694193
H	-1.330873	-1.387927	-1.337214
H	-0.425163	-1.880348	1.535475
H	0.853274	-0.696894	-1.852174
H	0.643860	-2.423095	-2.081919
H	2.261058	-1.759494	-1.844907
H	1.756512	-2.189939	1.866137
H	5.830789	-3.179992	0.761960
H	5.791566	-3.166979	2.526242
H	7.320020	-1.412187	1.712004
H	6.045374	-0.689423	0.736701
H	5.941086	-0.655206	2.503019

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	1.425511
O1	C17	1.339271
O2	C17	1.205485
C3	C9	1.524515
C3	H20	1.096468
C3	C8	1.538222
C3	C4	1.531198
C4	H21	1.094381
C4	H22	1.095875
C4	C5	1.527111
C5	C6	1.526017
C5	H23	1.094690
C5	H24	1.093581
C6	H26	1.095893
C6	C7	1.529340
C6	H25	1.095823
C7	C11	1.525429
C7	H27	1.096875
C7	C10	1.524773
C8	C12	1.491200
C8	H28	1.095757
C8	H29	1.094634
C9	H30	1.092405
C9	H32	1.091092
C9	H31	1.090347
C10	H35	1.091105
C10	H33	1.091046
C10	H34	1.092473
C11	H38	1.090990
C11	H36	1.092762
C11	H37	1.090006
C12	C13	1.335334
C12	H39	1.086454
C13	C14	1.461379
C13	H40	1.086553
C14	C16	1.347397
C14	C15	1.496874
C15	H41	1.091797
C15	H43	1.082526
C15	H42	1.091586
C16	H44	1.083789
C16	C17	1.470885
C18	H46	1.089954
C18	H45	1.091439
C18	C19	1.514854
C19	H48	1.088285
C19	H47	1.090285
C19	H49	1.089659

Total SCF energy

	Value	Units
Total Energy	-816.41294568	Eh
Nuclear Repulsion	1400.57842064	Eh
Electronic Energy	-2216.99136632	Eh
One Electron Energy	-3886.17998725	Eh
Two Electron Energy	1669.18862093	Eh
Potential Energy	-1628.89233432	Eh
Kinetic Energy	812.47938864	Eh
Virial Ratio	2.00484142
Dispersion correction	-0.019451382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.15318	21.57580	-0.57738
y	22.07743	-21.90566	0.17176
z	-5.59085	5.99445	0.40360
μ [Debye]			1.84305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41294568	Eh
Final Single Point Energy	-816.43239706
Nuclear Repulsion	1400.57842064	Eh
Dispersion correction	-0.019451382	Eh

Report data

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