Hydroprene_CONF699_water

Title:	Hydroprene_CONF699_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350531
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_CONF699_water
O	4.232818	-1.721371	-0.401971
O	3.468001	-2.100659	1.659992
C	-3.694252	-0.226831	-0.657141
C	-2.859617	1.050468	-0.744706
C	-3.664194	2.335745	-0.590639
C	-2.859602	3.595915	-0.898181
C	-1.629075	3.830539	-0.019699
C	-2.854203	-1.458682	-1.042915
C	-4.351227	-0.396111	0.708901
C	-0.889831	5.082872	-0.476133
C	-1.994241	3.933509	1.456409
C	-1.703701	-1.705992	-0.127921
C	-0.420391	-1.632902	-0.498390
C	0.723852	-1.841409	0.385139
C	0.435891	-2.155238	1.818303
C	1.950266	-1.725803	-0.171167
C	3.249245	-1.873636	0.486772
C	5.585732	-1.849042	0.059860
C	6.497517	-1.658416	-1.125487
H	-4.491973	-0.158146	-1.405568
H	-2.345388	1.070408	-1.712859
H	-2.070728	1.013404	0.013877
H	-4.084310	2.399705	0.416805
H	-4.523521	2.300906	-1.268414
H	-2.540745	3.560894	-1.945827
H	-3.517471	4.468394	-0.812119
H	-0.947482	2.981208	-0.141184
H	-2.493092	-1.340541	-2.067863
H	-3.508543	-2.336976	-1.033908
H	-5.087958	0.384865	0.899089
H	-4.870899	-1.353597	0.781816
H	-3.619295	-0.355011	1.518652
H	-0.592737	5.012053	-1.524317
H	0.014856	5.249784	0.111544
H	-1.518558	5.970763	-0.371318
H	-2.706392	4.744999	1.627821
H	-2.444584	3.014537	1.835416
H	-1.112375	4.136463	2.067153
H	-1.952122	-1.946683	0.901141
H	-0.189586	-1.393810	-1.532932
H	-0.171699	-3.058984	1.889506
H	-0.149302	-1.350652	2.267112
H	1.326504	-2.299949	2.415716
H	2.001913	-1.497312	-1.229528
H	5.732518	-2.835249	0.505205
H	5.786807	-1.099261	0.827817
H	7.531866	-1.753541	-0.795894
H	6.323791	-2.411100	-1.894594
H	6.380754	-0.670504	-1.571119

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	1.334341
O1	C18	1.435257
O2	C17	1.214841
C3	C4	1.528325
C3	C8	1.540117
C3	H20	1.096002
C3	C9	1.525235
C4	C5	1.524145
C4	H21	1.096426
C4	H22	1.095065
C5	H23	1.093404
C5	C6	1.526427
C5	H24	1.095005
C6	H25	1.095654
C6	H26	1.096092
C6	C7	1.530025
C7	C11	1.524088
C7	C10	1.524189
C7	H27	1.095760
C8	H28	1.093104
C8	C12	1.490648
C8	H29	1.095282
C9	H32	1.092296
C9	H30	1.090352
C9	H31	1.091859
C10	H35	1.092993
C10	H34	1.091642
C10	H33	1.091774
C11	H37	1.091313
C11	H36	1.093187
C11	H38	1.091735
C12	H39	1.085640
C12	C13	1.337712
C13	H40	1.086606
C13	C14	1.460613
C14	C16	1.351641
C14	C15	1.495115
C15	H43	1.082144
C15	H41	1.091326
C15	H42	1.091439
C16	C17	1.463586
C16	H44	1.083976
C18	C19	1.507560
C18	H45	1.092008
C18	H46	1.091953
C19	H49	1.090042
C19	H47	1.089751
C19	H48	1.090064

Solvation input


CPCM Dielectric	-0.02068966Eh
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	-816.41504541	Eh
Nuclear Repulsion	1413.09150604	Eh
Electronic Energy	-2229.50655145	Eh
One Electron Energy	-3911.52004102	Eh
Two Electron Energy	1682.01348957	Eh
Potential Energy	-1628.87044154	Eh
Kinetic Energy	812.45539613	Eh
Virial Ratio	2.00487368
Dispersion correction	-0.019695771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.64520	17.74077	-0.90443
y	19.21546	-19.04588	0.16958
z	-1.30644	0.38679	-0.91965
μ [Debye]			3.30679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41504541	Eh
Final Single Point Energy	-816.43474118
CPCM Dielectric	-0.02068966	Eh
Nuclear Repulsion	1413.09150604	Eh
Dispersion correction	-0.019695771	Eh

Report data

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