Hydroprene_CONF3_water

Title:	Hydroprene_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350616
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_CONF3_water
O	3.749696	-1.406476	1.224248
O	3.381470	-1.712071	-0.960398
C	-4.191284	-0.304349	0.086856
C	-3.562419	1.056127	0.410972
C	-2.453821	1.515808	-0.529956
C	-1.855603	2.853787	-0.112557
C	-0.636066	3.290746	-0.926983
C	-3.341935	-1.490172	0.579675
C	-5.583571	-0.400806	0.701919
C	-0.272004	4.734703	-0.600829
C	0.565405	2.380573	-0.688545
C	-2.028253	-1.630143	-0.105580
C	-0.839629	-1.629564	0.508105
C	0.449164	-1.697934	-0.173390
C	0.432224	-1.835065	-1.662261
C	1.553055	-1.592265	0.600048
C	2.950699	-1.583986	0.168149
C	5.165709	-1.320983	1.009476
C	5.593189	0.052550	0.544279
H	-4.294176	-0.390480	-1.001765
H	-3.184199	1.033703	1.440086
H	-4.351178	1.816254	0.403374
H	-2.852307	1.596238	-1.547002
H	-1.667059	0.762819	-0.572898
H	-2.629698	3.625913	-0.182377
H	-1.569691	2.810342	0.945601
H	-0.899540	3.239127	-1.990394
H	-3.915231	-2.407196	0.400500
H	-3.201331	-1.412882	1.662130
H	-5.540591	-0.295506	1.788702
H	-6.237480	0.385268	0.321354
H	-6.055680	-1.360004	0.481983
H	-1.100318	5.413996	-0.811092
H	0.588091	5.073560	-1.181551
H	-0.017426	4.844058	0.456659
H	1.430464	2.709704	-1.267381
H	0.854413	2.388036	0.366000
H	0.368736	1.343538	-0.966754
H	-2.076405	-1.725148	-1.186725
H	-0.807710	-1.525805	1.588999
H	-0.150416	-2.709995	-1.954832
H	1.418436	-1.925582	-2.098454
H	-0.059596	-0.968810	-2.110106
H	1.407583	-1.481745	1.668479
H	5.492597	-2.095840	0.314556
H	5.602378	-1.544547	1.981426
H	5.213161	0.292883	-0.447844
H	5.264591	0.826021	1.238642
H	6.682161	0.088237	0.499255

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	1.434757
O1	C17	1.336133
O2	C17	1.214738
C3	H20	1.096860
C3	C8	1.539623
C3	C9	1.525146
C3	C4	1.533433
C4	H21	1.096644
C4	H22	1.095441
C4	C5	1.525005
C5	H24	1.089877
C5	H23	1.095282
C5	C6	1.523901
C6	C7	1.530194
C6	H25	1.095571
C6	H26	1.096965
C7	C11	1.526041
C7	C10	1.524444
C7	H27	1.096780
C8	H29	1.094282
C8	H28	1.096223
C8	C12	1.488263
C9	H31	1.091027
C9	H30	1.092718
C9	H32	1.091476
C10	H34	1.091708
C10	H35	1.093183
C10	H33	1.091675
C11	H36	1.091653
C11	H38	1.091568
C11	H37	1.093456
C12	C13	1.337698
C12	H39	1.086379
C13	H40	1.086332
C13	C14	1.459485
C14	C15	1.495269
C14	C16	1.352016
C15	H43	1.092177
C15	H42	1.082161
C15	H41	1.091132
C16	H44	1.083938
C16	C17	1.462879
C18	H45	1.090950
C18	H46	1.088737
C18	C19	1.511866
C19	H47	1.089261
C19	H48	1.090126
C19	H49	1.090486

Solvation input


CPCM Dielectric	-0.02048213Eh
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	-816.41288595	Eh
Nuclear Repulsion	1464.46915765	Eh
Electronic Energy	-2280.88204360	Eh
One Electron Energy	-4014.44305800	Eh
Two Electron Energy	1733.56101440	Eh
Potential Energy	-1628.87039858	Eh
Kinetic Energy	812.45751262	Eh
Virial Ratio	2.00486841
Dispersion correction	-0.021643311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.27267	14.16185	-1.11082
y	17.48918	-17.23468	0.25450
z	-1.66516	2.20589	0.54074
μ [Debye]			3.20618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41288595	Eh
Final Single Point Energy	-816.43452927
CPCM Dielectric	-0.02048213	Eh
Nuclear Repulsion	1464.46915765	Eh
Dispersion correction	-0.021643311	Eh

Report data

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