Hydroprene_CONF722_water

Title:	Hydroprene_CONF722_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350526
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_CONF722_water
O	4.005988	-2.330643	-0.304089
O	3.733016	-0.621937	1.104614
C	-3.721914	-0.627669	-0.711963
C	-3.764626	0.825458	-0.217605
C	-2.541600	1.654238	-0.601739
C	-2.513382	3.018475	0.074002
C	-1.255307	3.840825	-0.208605
C	-3.053166	-1.586276	0.293828
C	-5.121547	-1.140778	-1.027751
C	-1.127872	4.215267	-1.680931
C	-1.232496	5.093288	0.659657
C	-1.713085	-1.136625	0.765731
C	-0.551977	-1.652545	0.347593
C	0.766849	-1.168936	0.745332
C	0.817148	-0.025417	1.707353
C	1.833813	-1.788929	0.193776
C	3.250481	-1.489688	0.404404
C	5.431923	-2.200428	-0.212184
C	6.046568	-3.270733	-1.077953
H	-3.132230	-0.659047	-1.635653
H	-3.900709	0.836961	0.870272
H	-4.651254	1.319241	-0.628061
H	-2.528102	1.765627	-1.689925
H	-1.622674	1.118386	-0.347400
H	-3.396410	3.598858	-0.220153
H	-2.597127	2.870128	1.156504
H	-0.387938	3.225617	0.062743
H	-2.974898	-2.575668	-0.163706
H	-3.717593	-1.683333	1.159370
H	-5.587880	-0.549424	-1.817288
H	-5.105051	-2.180914	-1.358805
H	-5.767558	-1.084830	-0.148271
H	-1.987519	4.806618	-2.007317
H	-1.064858	3.340138	-2.328725
H	-0.232059	4.813263	-1.858791
H	-1.273822	4.844293	1.721823
H	-0.326449	5.679174	0.493607
H	-2.086302	5.738789	0.438768
H	-1.709353	-0.316211	1.476433
H	-0.569214	-2.476870	-0.360154
H	0.295665	-0.286655	2.629801
H	0.296296	0.839118	1.289089
H	1.824197	0.278499	1.962305
H	1.639705	-2.606525	-0.490841
H	5.747753	-2.314400	0.826874
H	5.735468	-1.207260	-0.549725
H	7.132044	-3.193189	-1.022945
H	5.767808	-4.269955	-0.743039
H	5.757961	-3.159977	-2.123312

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	1.334151
O1	C18	1.434815
O2	C17	1.214959
C3	C4	1.535510
C3	H20	1.096319
C3	C9	1.523803
C3	C8	1.542001
C4	H21	1.096416
C4	C5	1.526508
C4	H22	1.094717
C5	H23	1.093955
C5	H24	1.093732
C5	C6	1.522683
C6	H25	1.096864
C6	H26	1.095824
C6	C7	1.529339
C7	C11	1.524160
C7	H27	1.097470
C7	C10	1.524530
C8	H28	1.092868
C8	C12	1.490200
C8	H29	1.095466
C9	H30	1.091116
C9	H31	1.091674
C9	H32	1.092678
C10	H34	1.090623
C10	H35	1.091657
C10	H33	1.093260
C11	H37	1.091676
C11	H38	1.092908
C11	H36	1.091743
C12	H39	1.085445
C12	C13	1.337604
C13	H40	1.086607
C13	C14	1.459923
C14	C15	1.495209
C14	C16	1.351672
C15	H43	1.082365
C15	H42	1.092544
C15	H41	1.091375
C16	C17	1.463167
C16	H44	1.083901
C18	H46	1.091996
C18	H45	1.091961
C18	C19	1.507613
C19	H48	1.090101
C19	H47	1.089632
C19	H49	1.090108

Solvation input


CPCM Dielectric	-0.02096758Eh
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	-816.41311099	Eh
Nuclear Repulsion	1421.45370284	Eh
Electronic Energy	-2237.86681382	Eh
One Electron Energy	-3928.14177893	Eh
Two Electron Energy	1690.27496511	Eh
Potential Energy	-1628.87056051	Eh
Kinetic Energy	812.45744952	Eh
Virial Ratio	2.00486876
Dispersion correction	-0.020011864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.22862	18.18837	-1.04025
y	15.43054	-15.93719	-0.50666
z	-5.14368	4.64350	-0.50017
μ [Debye]			3.20408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41311099	Eh
Final Single Point Energy	-816.43312285
CPCM Dielectric	-0.02096758	Eh
Nuclear Repulsion	1421.45370284	Eh
Dispersion correction	-0.020011864	Eh

Report data

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