Hydroprene_CONF383_water

Title:	Hydroprene_CONF383_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350585
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_CONF383_water
O	4.138846	-1.368580	0.812296
O	3.519608	-2.755715	-0.821823
C	-3.910989	-0.460416	-0.197371
C	-3.205049	0.641784	-0.992638
C	-2.677840	1.813803	-0.172991
C	-1.971471	2.846641	-1.042761
C	-1.376273	4.030274	-0.279059
C	-2.987061	-1.128515	0.832826
C	-5.183197	0.035265	0.480144
C	-0.517118	4.882296	-1.205777
C	-2.451543	4.887244	0.380839
C	-1.763874	-1.709895	0.213924
C	-0.511290	-1.400697	0.567204
C	0.693116	-1.963970	-0.037447
C	0.508061	-2.935856	-1.158341
C	1.877874	-1.559486	0.472255
C	3.218976	-1.979183	0.062727
C	5.520730	-1.651829	0.549051
C	6.349654	-0.879121	1.543488
H	-4.200570	-1.233413	-0.918619
H	-3.902298	1.021607	-1.747070
H	-2.374232	0.200498	-1.553702
H	-1.975154	1.456261	0.587106
H	-3.502341	2.282667	0.370570
H	-1.168576	2.345017	-1.594720
H	-2.666816	3.226105	-1.801458
H	-0.727905	3.629257	0.509506
H	-3.550125	-1.934667	1.316563
H	-2.715855	-0.422034	1.621595
H	-4.970031	0.755528	1.272040
H	-5.848855	0.519704	-0.236649
H	-5.733683	-0.791329	0.932913
H	-1.115901	5.303345	-2.017332
H	0.285002	4.296291	-1.658419
H	-0.055770	5.715003	-0.671608
H	-3.141227	5.289392	-0.365975
H	-3.042114	4.327874	1.107359
H	-2.010408	5.734636	0.908978
H	-1.939471	-2.426402	-0.583661
H	-0.356312	-0.679702	1.365340
H	-0.068594	-3.797557	-0.817717
H	1.440065	-3.296074	-1.573320
H	-0.066991	-2.473762	-1.962253
H	1.855634	-0.845338	1.287418
H	5.768815	-1.358475	-0.473326
H	5.703673	-2.724096	0.645230
H	6.194088	0.195830	1.452073
H	6.131440	-1.177975	2.568859
H	7.404609	-1.079165	1.357517

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	1.334485
O1	C18	1.434967
O2	C17	1.214829
C3	C4	1.531550
C3	H20	1.096166
C3	C9	1.524218
C3	C8	1.536654
C4	H22	1.095346
C4	C5	1.524270
C4	H21	1.095258
C5	H24	1.093204
C5	H23	1.095149
C5	C6	1.523880
C6	H25	1.095868
C6	H26	1.096868
C6	C7	1.529212
C7	C11	1.525145
C7	C10	1.524105
C7	H27	1.096827
C8	C12	1.489036
C8	H28	1.095867
C8	H29	1.093080
C9	H30	1.091475
C9	H32	1.091463
C9	H31	1.091592
C10	H35	1.091595
C10	H34	1.091642
C10	H33	1.092907
C11	H38	1.091606
C11	H37	1.090642
C11	H36	1.093215
C12	H39	1.086443
C12	C13	1.337676
C13	C14	1.460641
C13	H40	1.086680
C14	C15	1.495062
C14	C16	1.351686
C15	H43	1.091096
C15	H41	1.091368
C15	H42	1.081941
C16	C17	1.463699
C16	H44	1.083971
C18	H45	1.092180
C18	H46	1.092005
C18	C19	1.507680
C19	H47	1.089990
C19	H49	1.089740
C19	H48	1.090099

Solvation input


CPCM Dielectric	-0.02082312Eh
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	-816.41611159	Eh
Nuclear Repulsion	1410.24921270	Eh
Electronic Energy	-2226.66532429	Eh
One Electron Energy	-3905.81810871	Eh
Two Electron Energy	1679.15278442	Eh
Potential Energy	-1628.87276016	Eh
Kinetic Energy	812.45664857	Eh
Virial Ratio	2.00487345
Dispersion correction	-0.019408096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.11339	18.16065	-0.95273
y	20.85538	-20.33462	0.52076
z	-0.56390	1.18706	0.62316
μ [Debye]			3.18205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41611159	Eh
Final Single Point Energy	-816.43551969
CPCM Dielectric	-0.02082312	Eh
Nuclear Repulsion	1410.2492127	Eh
Dispersion correction	-0.019408096	Eh

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