Hydroprene_CONF56_water

Title:	Hydroprene_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350549
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_CONF56_water
O	4.942805	-2.673532	1.469466
O	4.124655	-3.647680	-0.369984
C	-2.371155	0.507194	0.226902
C	-3.347444	1.657950	0.474000
C	-3.625345	2.540050	-0.737461
C	-4.672170	3.608091	-0.444305
C	-5.098744	4.445769	-1.650553
C	-0.950624	1.020358	-0.058787
C	-2.369473	-0.451822	1.411240
C	-6.232006	5.387280	-1.260973
C	-3.938652	5.233075	-2.249714
C	-0.028158	-0.070533	-0.478117
C	1.074576	-0.430938	0.187107
C	1.968296	-1.521016	-0.194163
C	1.626729	-2.289629	-1.430400
C	3.027170	-1.747271	0.615001
C	4.047675	-2.788056	0.484521
C	6.007348	-3.632753	1.550731
C	5.565811	-4.928586	2.192898
H	-2.715429	-0.041972	-0.658323
H	-2.975815	2.273705	1.301625
H	-4.296473	1.233059	0.817757
H	-3.970008	1.912448	-1.567008
H	-2.700801	3.013826	-1.076740
H	-5.560583	3.122151	-0.026091
H	-4.298192	4.278078	0.339399
H	-5.476641	3.760125	-2.418525
H	-0.561542	1.529923	0.828122
H	-0.989128	1.762435	-0.862353
H	-2.007120	0.044128	2.315257
H	-3.375346	-0.820721	1.618335
H	-1.733277	-1.320335	1.235807
H	-7.086840	4.840188	-0.858764
H	-6.584107	5.967425	-2.115953
H	-5.904932	6.095769	-0.495735
H	-3.501591	5.908252	-1.509343
H	-3.141688	4.585126	-2.616438
H	-4.271500	5.841588	-3.092728
H	-0.312868	-0.600472	-1.382775
H	1.335659	0.108132	1.093619
H	0.639459	-2.743567	-1.328507
H	2.336872	-3.072906	-1.660620
H	1.573009	-1.615956	-2.287031
H	3.145796	-1.099936	1.476092
H	6.764390	-3.146545	2.163577
H	6.440554	-3.805284	0.564497
H	6.435651	-5.573549	2.319940
H	5.135077	-4.756088	3.179259
H	4.839657	-5.468244	1.586719

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	1.435256
O1	C17	1.335848
O2	C17	1.214520
C3	C4	1.529195
C3	H20	1.097147
C3	C9	1.523933
C3	C8	1.537161
C4	H21	1.096460
C4	H22	1.095152
C4	C5	1.524128
C5	C6	1.523973
C5	H23	1.095822
C5	H24	1.092866
C6	C7	1.529282
C6	H26	1.096784
C6	H25	1.095590
C7	C10	1.523975
C7	H27	1.096674
C7	C11	1.524683
C8	H28	1.094371
C8	C12	1.488900
C8	H29	1.094477
C9	H32	1.090796
C9	H30	1.092938
C9	H31	1.091217
C10	H35	1.092942
C10	H33	1.091706
C10	H34	1.091574
C11	H38	1.091672
C11	H37	1.090631
C11	H36	1.093177
C12	H39	1.086417
C12	C13	1.337325
C13	H40	1.086520
C13	C14	1.460264
C14	C15	1.495231
C14	C16	1.351722
C15	H43	1.091118
C15	H41	1.091395
C15	H42	1.082048
C16	H44	1.083786
C16	C17	1.463451
C18	C19	1.512123
C18	H45	1.088619
C18	H46	1.090913
C19	H47	1.090293
C19	H48	1.090044
C19	H49	1.089029

Solvation input


CPCM Dielectric	-0.02033730Eh
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	-816.41565940	Eh
Nuclear Repulsion	1351.24379233	Eh
Electronic Energy	-2167.65945173	Eh
One Electron Energy	-3787.78297422	Eh
Two Electron Energy	1620.12352250	Eh
Potential Energy	-1628.87760901	Eh
Kinetic Energy	812.46194962	Eh
Virial Ratio	2.00486633
Dispersion correction	-0.018607233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.66463	29.86569	-0.79894
y	20.76558	-19.92005	0.84554
z	-2.70587	3.09290	0.38704
μ [Debye]			3.11621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4156594	Eh
Final Single Point Energy	-816.43426663
CPCM Dielectric	-0.0203373	Eh
Nuclear Repulsion	1351.24379233	Eh
Dispersion correction	-0.018607233	Eh

Report data

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