Hydroprene_CONF376_water

Title:	Hydroprene_CONF376_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350590
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_CONF376_water
O	4.298791	-1.709816	1.004713
O	3.724008	-2.655573	-0.933862
C	-3.586176	-0.196579	-0.011974
C	-2.766162	1.074867	-0.228503
C	-3.377334	2.060447	-1.218715
C	-2.432188	3.197455	-1.599946
C	-1.969903	4.092537	-0.447981
C	-2.805466	-1.220991	0.828263
C	-4.927918	0.096926	0.648433
C	-0.977553	5.131319	-0.957962
C	-3.141873	4.771295	0.250794
C	-1.577568	-1.710865	0.140986
C	-0.334165	-1.584088	0.617132
C	0.878433	-2.035406	-0.061850
C	0.715636	-2.711184	-1.385777
C	2.049641	-1.791248	0.566702
C	3.400852	-2.110717	0.102890
C	5.687655	-1.938069	0.724963
C	6.486918	-1.396393	1.883202
H	-3.779032	-0.649977	-0.992523
H	-1.768733	0.802448	-0.589905
H	-2.611489	1.558136	0.742971
H	-4.311793	2.469850	-0.825734
H	-3.650217	1.519747	-2.130884
H	-1.549877	2.769373	-2.088613
H	-2.917488	3.827801	-2.353944
H	-1.449881	3.470847	0.289291
H	-3.460699	-2.077741	1.021353
H	-2.554270	-0.788136	1.801345
H	-4.788531	0.562894	1.627085
H	-5.540445	0.769988	0.047776
H	-5.503266	-0.818522	0.798185
H	-1.442665	5.789308	-1.696397
H	-0.114973	4.660972	-1.434072
H	-0.603973	5.759818	-0.147374
H	-3.821449	4.053186	0.712501
H	-2.795601	5.440705	1.040557
H	-3.723978	5.369105	-0.455487
H	-1.741890	-2.190104	-0.820251
H	-0.191191	-1.097179	1.577875
H	0.215641	-2.043042	-2.089151
H	0.075492	-3.588683	-1.281196
H	1.652016	-3.026238	-1.827358
H	2.007295	-1.294782	1.529273
H	5.965099	-1.435966	-0.204236
H	5.867572	-3.007480	0.596837
H	6.235509	-1.898202	2.817722
H	7.546623	-1.563169	1.692023
H	6.337290	-0.324250	2.011497

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	1.334279
O1	C18	1.435027
O2	C17	1.214970
C3	C4	1.528359
C3	C9	1.523993
C3	H20	1.097378
C3	C8	1.537832
C4	H22	1.096008
C4	C5	1.524932
C4	H21	1.095303
C5	C6	1.526901
C5	H23	1.093279
C5	H24	1.094931
C6	H25	1.095684
C6	H26	1.096068
C6	C7	1.530328
C7	C11	1.523979
C7	H27	1.095669
C7	C10	1.524437
C8	H28	1.095735
C8	H29	1.094236
C8	C12	1.489986
C9	H30	1.092847
C9	H32	1.091557
C9	H31	1.090408
C10	H35	1.091616
C10	H33	1.092962
C10	H34	1.091765
C11	H38	1.093186
C11	H37	1.091668
C11	H36	1.091182
C12	H39	1.086576
C12	C13	1.337475
C13	H40	1.086531
C13	C14	1.461198
C14	C15	1.495313
C14	C16	1.351451
C15	H41	1.091395
C15	H42	1.091204
C15	H43	1.082155
C16	C17	1.463883
C16	H44	1.083889
C18	H46	1.091983
C18	C19	1.507896
C18	H45	1.092013
C19	H49	1.090110
C19	H48	1.089651
C19	H47	1.090113

Solvation input


CPCM Dielectric	-0.02066698Eh
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	-816.41602301	Eh
Nuclear Repulsion	1395.52551545	Eh
Electronic Energy	-2211.94153846	Eh
One Electron Energy	-3876.35519456	Eh
Two Electron Energy	1664.41365610	Eh
Potential Energy	-1628.86531280	Eh
Kinetic Energy	812.44928979	Eh
Virial Ratio	2.00488244
Dispersion correction	-0.019153290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.07678	20.13239	-0.94438
y	21.72796	-21.30720	0.42076
z	-0.45372	1.12737	0.67365
μ [Debye]			3.13653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41602301	Eh
Final Single Point Energy	-816.4351763
CPCM Dielectric	-0.02066698	Eh
Nuclear Repulsion	1395.52551545	Eh
Dispersion correction	-0.019153290	Eh

Report data

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