Hydroprene_CONF277_water

Title:	Hydroprene_CONF277_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350627
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_CONF277_water
O	3.891051	-0.904685	0.668819
O	3.338491	-2.471341	-0.821165
C	-4.106973	-0.478957	-0.094750
C	-3.347776	0.544964	-0.943414
C	-2.684596	1.682755	-0.174042
C	-1.851450	2.575885	-1.085569
C	-1.142604	3.735205	-0.383833
C	-3.207243	-1.167754	0.946144
C	-5.325126	0.126743	0.590526
C	-0.095518	3.247222	0.612098
C	-0.502204	4.663067	-1.410000
C	-1.978449	-1.753653	0.342264
C	-0.735341	-1.376428	0.660904
C	0.486894	-1.890437	0.050605
C	0.340600	-2.949543	-0.993871
C	1.649530	-1.348031	0.475712
C	3.003894	-1.660200	0.018854
C	5.280548	-1.072659	0.351506
C	6.071544	-0.138358	1.231440
H	-4.462308	-1.256448	-0.780555
H	-4.039438	0.965079	-1.681251
H	-2.579725	0.023214	-1.524493
H	-2.049586	1.271445	0.614658
H	-3.441636	2.290251	0.332057
H	-1.100171	1.964763	-1.600806
H	-2.500170	2.979985	-1.870663
H	-1.897050	4.309031	0.167904
H	-3.789440	-1.965285	1.420086
H	-2.937244	-0.464924	1.738530
H	-5.040400	0.882726	1.324621
H	-5.989881	0.602072	-0.133168
H	-5.902505	-0.636426	1.115655
H	-0.529645	2.646831	1.412630
H	0.422012	4.085301	1.082642
H	0.659482	2.633058	0.113587
H	0.257668	4.136361	-1.992881
H	-1.240623	5.056126	-2.111376
H	-0.015689	5.515085	-0.931508
H	-2.138833	-2.510628	-0.420409
H	-0.603972	-0.610958	1.421007
H	-0.207563	-3.802198	-0.590210
H	1.286002	-3.307086	-1.380503
H	-0.247660	-2.568802	-1.830881
H	1.594886	-0.582317	1.241176
H	5.448014	-0.846136	-0.703640
H	5.577124	-2.109358	0.524108
H	7.131781	-0.251658	1.006560
H	5.804854	0.904144	1.057639
H	5.930497	-0.363436	2.288605

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	C17	1.334281
O1	C18	1.435132
O2	C17	1.214717
C3	C9	1.523277
C3	C4	1.531347
C3	H20	1.095940
C3	C8	1.538641
C4	H22	1.095344
C4	H21	1.095124
C4	C5	1.525224
C5	H23	1.092914
C5	H24	1.094668
C5	C6	1.524039
C6	C7	1.529352
C6	H25	1.096977
C6	H26	1.095677
C7	H27	1.096758
C7	C11	1.524486
C7	C10	1.525252
C8	H29	1.093044
C8	H28	1.095276
C8	C12	1.489256
C9	H31	1.091591
C9	H32	1.091583
C9	H30	1.091547
C10	H35	1.093497
C10	H34	1.091616
C10	H33	1.090774
C11	H38	1.091598
C11	H36	1.092966
C11	H37	1.091644
C12	H39	1.086464
C12	C13	1.337590
C13	H40	1.086719
C13	C14	1.459633
C14	C16	1.351533
C14	C15	1.494670
C15	H42	1.082177
C15	H43	1.091604
C15	H41	1.091075
C16	H44	1.084084
C16	C17	1.463035
C18	H46	1.092014
C18	H45	1.092104
C18	C19	1.507606
C19	H47	1.089730
C19	H48	1.090019
C19	H49	1.090024

Solvation input


CPCM Dielectric	-0.02086241Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.41567233	Eh
Nuclear Repulsion	1443.62030421	Eh
Electronic Energy	-2260.03597654	Eh
One Electron Energy	-3972.60462834	Eh
Two Electron Energy	1712.56865180	Eh
Potential Energy	-1628.87748556	Eh
Kinetic Energy	812.46181323	Eh
Virial Ratio	2.00486652
Dispersion correction	-0.020517066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.58540	14.54291	-1.04249
y	17.97349	-17.38726	0.58623
z	-0.56616	1.13603	0.56987
μ [Debye]			3.36748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41567233	Eh
Final Single Point Energy	-816.43618939
CPCM Dielectric	-0.02086241	Eh
Nuclear Repulsion	1443.62030421	Eh
Dispersion correction	-0.020517066	Eh

Report data

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