Hydroprene_CONF1183_water

Title:	Hydroprene_CONF1183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350694
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_CONF1183_water
O	3.485307	-1.133497	-0.549327
O	3.832365	-0.341334	1.510467
C	-4.011997	-0.489838	-0.518152
C	-3.312252	0.816061	-0.903833
C	-3.158094	1.843687	0.214916
C	-2.243747	3.003470	-0.179793
C	-0.746527	2.677115	-0.159798
C	-3.204116	-1.318411	0.494812
C	-5.425460	-0.258775	0.002125
C	0.043283	3.734411	-0.920674
C	-0.219852	2.553123	1.265438
C	-1.825485	-1.618222	0.016828
C	-0.711155	-1.223785	0.642713
C	0.654849	-1.428802	0.165083
C	0.845905	-2.269073	-1.058944
C	1.629409	-0.818387	0.875680
C	3.074643	-0.758817	0.654652
C	4.893672	-1.122618	-0.834359
C	5.599806	-2.340187	-0.284993
H	-4.088250	-1.088516	-1.433152
H	-3.870987	1.278461	-1.724071
H	-2.328800	0.575224	-1.318694
H	-2.779269	1.368595	1.124805
H	-4.142328	2.239950	0.477398
H	-2.526314	3.344745	-1.182004
H	-2.417270	3.856096	0.485330
H	-0.591258	1.716081	-0.664675
H	-3.736667	-2.261611	0.658956
H	-3.166275	-0.810117	1.461930
H	-5.425258	0.270332	0.956984
H	-6.014050	0.331779	-0.702424
H	-5.947883	-1.204658	0.155379
H	-0.095073	4.723531	-0.476511
H	-0.271804	3.795488	-1.963992
H	1.113382	3.518050	-0.911715
H	-0.754124	1.796498	1.841991
H	0.837340	2.280881	1.275436
H	-0.319985	3.502831	1.797562
H	-1.759697	-2.166069	-0.919106
H	-0.811766	-0.660301	1.566410
H	1.851911	-2.659490	-1.155542
H	0.622962	-1.689828	-1.957364
H	0.162170	-3.116676	-1.051090
H	1.330635	-0.279216	1.767732
H	5.345554	-0.199553	-0.468909
H	4.948636	-1.110214	-1.921252
H	5.593168	-2.369922	0.803747
H	5.153317	-3.260695	-0.661088
H	6.640691	-2.320242	-0.609371

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	1.436960
O1	C17	1.326120
O2	C17	1.216903
C3	C8	1.537954
C3	H20	1.096109
C3	C9	1.523797
C3	C4	1.530936
C4	H21	1.094892
C4	H22	1.094207
C4	C5	1.526885
C5	H23	1.094129
C5	H24	1.092995
C5	C6	1.528700
C6	C7	1.532506
C6	H25	1.095783
C6	H26	1.095203
C7	H27	1.096629
C7	C10	1.523354
C7	C11	1.524486
C8	H29	1.093212
C8	H28	1.095527
C8	C12	1.489624
C9	H31	1.091596
C9	H32	1.091379
C9	H30	1.091655
C10	H35	1.091789
C10	H33	1.093061
C10	H34	1.091569
C11	H37	1.091728
C11	H38	1.093219
C11	H36	1.091028
C12	H39	1.086479
C12	C13	1.337551
C13	H40	1.086671
C13	C14	1.461550
C14	C16	1.351785
C14	C15	1.496930
C15	H41	1.083423
C15	H42	1.091965
C15	H43	1.089030
C16	C17	1.463251
C16	H44	1.084310
C18	H46	1.088353
C18	C19	1.510928
C18	H45	1.090780
C19	H48	1.090016
C19	H47	1.089166
C19	H49	1.090440

Solvation input


CPCM Dielectric	-0.02285206Eh
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	-816.41145635	Eh
Nuclear Repulsion	1489.74447392	Eh
Electronic Energy	-2306.15593026	Eh
One Electron Energy	-4064.75628453	Eh
Two Electron Energy	1758.60035426	Eh
Potential Energy	-1628.87423600	Eh
Kinetic Energy	812.46277966	Eh
Virial Ratio	2.00486013
Dispersion correction	-0.023468914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.47127	15.20407	-1.26720
y	9.04553	-9.89359	-0.84805
z	-4.88868	3.36581	-1.52287
μ [Debye]			5.47763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41145635	Eh
Final Single Point Energy	-816.43492526
CPCM Dielectric	-0.02285206	Eh
Nuclear Repulsion	1489.74447392	Eh
Dispersion correction	-0.023468914	Eh

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