Hydroprene_CONF97_water

Title:	Hydroprene_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350494
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_CONF97_water
O	3.947722	-1.220436	1.367514
O	3.666093	-0.987286	-0.839704
C	-4.141721	-0.236512	0.075651
C	-3.960185	1.094527	0.812002
C	-2.620414	1.810532	0.661498
C	-2.259605	2.169408	-0.774597
C	-0.862972	2.767910	-0.947506
C	-3.112718	-1.305076	0.482386
C	-5.552840	-0.758746	0.327501
C	-0.555022	2.969814	-2.426489
C	-0.693795	4.077601	-0.186261
C	-1.782576	-1.180918	-0.180431
C	-0.607405	-1.209655	0.457396
C	0.702210	-1.111438	-0.178785
C	0.738922	-0.943957	-1.664053
C	1.776816	-1.174441	0.639548
C	3.191259	-1.114616	0.271100
C	5.375549	-1.224121	1.227093
C	5.908365	-2.583553	0.835561
H	-4.041181	-0.065149	-1.002072
H	-4.142978	0.919095	1.878113
H	-4.755312	1.772320	0.482323
H	-1.819949	1.208202	1.098648
H	-2.666453	2.722091	1.263881
H	-2.325208	1.277387	-1.404963
H	-3.003395	2.870825	-1.172712
H	-0.140446	2.045269	-0.546686
H	-3.518970	-2.282753	0.195695
H	-3.000333	-1.327473	1.570770
H	-5.705806	-0.987314	1.385063
H	-6.305057	-0.022717	0.038512
H	-5.748573	-1.670560	-0.239289
H	-0.646670	2.036015	-2.985383
H	0.458030	3.346930	-2.578786
H	-1.244216	3.690016	-2.875142
H	-0.820724	3.951555	0.889545
H	0.299761	4.500667	-0.346433
H	-1.424149	4.819275	-0.520729
H	-1.808242	-1.088646	-1.262620
H	-0.606045	-1.302815	1.539937
H	0.194364	-0.042389	-1.953265
H	0.235346	-1.781029	-2.150558
H	1.742315	-0.873506	-2.063753
H	1.590640	-1.294540	1.700597
H	5.746874	-0.940792	2.210582
H	5.690788	-0.454741	0.520900
H	6.998236	-2.549438	0.833165
H	5.602616	-3.349624	1.548193
H	5.584803	-2.886224	-0.159484

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	1.434720
O1	C17	1.336248
O2	C17	1.214729
C3	C4	1.531938
C3	H20	1.095883
C3	C8	1.538216
C3	C9	1.525586
C4	C5	1.526532
C4	H22	1.095590
C4	H21	1.095802
C5	H23	1.092999
C5	H24	1.093583
C5	C6	1.523596
C6	C7	1.529276
C6	H26	1.097135
C6	H25	1.094242
C7	C11	1.524272
C7	H27	1.097684
C7	C10	1.524136
C8	H28	1.096852
C8	H29	1.094400
C8	C12	1.491315
C9	H30	1.092739
C9	H32	1.091314
C9	H31	1.091368
C10	H33	1.092127
C10	H34	1.091643
C10	H35	1.093146
C11	H37	1.091693
C11	H38	1.093328
C11	H36	1.090577
C12	H39	1.086419
C12	C13	1.337414
C13	C14	1.459268
C13	H40	1.086543
C14	C15	1.495132
C14	C16	1.352189
C15	H41	1.092251
C15	H43	1.082368
C15	H42	1.091314
C16	C17	1.462868
C16	H44	1.083933
C18	C19	1.511703
C18	H46	1.090885
C18	H45	1.088765
C19	H48	1.090042
C19	H47	1.090407
C19	H49	1.089228

Solvation input


CPCM Dielectric	-0.02050334Eh
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	-816.41263929	Eh
Nuclear Repulsion	1467.71215479	Eh
Electronic Energy	-2284.12479409	Eh
One Electron Energy	-4020.79508036	Eh
Two Electron Energy	1736.67028628	Eh
Potential Energy	-1628.86705070	Eh
Kinetic Energy	812.45441140	Eh
Virial Ratio	2.00487194
Dispersion correction	-0.022434735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.31079	17.22339	-1.08740
y	11.28135	-11.45857	-0.17722
z	-3.57768	4.20536	0.62768
μ [Debye]			3.22301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41263929	Eh
Final Single Point Energy	-816.43507403
CPCM Dielectric	-0.02050334	Eh
Nuclear Repulsion	1467.71215479	Eh
Dispersion correction	-0.022434735	Eh

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