Hydroprene_CONF36_gas

Title:	Hydroprene_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351027
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_CONF36_gas
O	3.886874	-1.251340	1.298200
O	3.483718	-1.924672	-0.796738
C	-4.110986	-0.277518	0.104869
C	-3.434974	1.098697	0.017456
C	-2.623902	1.336442	-1.252140
C	-2.097816	2.762944	-1.388218
C	-1.123125	3.226514	-0.303151
C	-3.210801	-1.342150	0.752497
C	-5.419604	-0.190779	0.884980
C	0.115680	2.340505	-0.230584
C	-0.729980	4.680737	-0.542565
C	-1.915305	-1.574146	0.054748
C	-0.716007	-1.421774	0.622545
C	0.571310	-1.632978	-0.034165
C	0.554464	-2.042290	-1.473632
C	1.676596	-1.426559	0.708169
C	3.076371	-1.571096	0.281511
C	5.293690	-1.326594	1.079338
C	5.833409	-0.107229	0.360302
H	-4.349583	-0.609969	-0.913216
H	-2.807417	1.244581	0.903394
H	-4.205717	1.875189	0.071587
H	-3.261717	1.123882	-2.116182
H	-1.795444	0.626946	-1.314344
H	-1.604356	2.863738	-2.361568
H	-2.949956	3.451549	-1.413671
H	-1.633072	3.177466	0.665687
H	-3.766508	-2.286784	0.778455
H	-3.025502	-1.065612	1.795407
H	-5.246329	0.169896	1.901392
H	-6.117988	0.497641	0.407887
H	-5.911259	-1.162175	0.959217
H	0.642316	2.324971	-1.188138
H	-0.125970	1.308866	0.027346
H	0.817783	2.703958	0.521460
H	-1.604169	5.333241	-0.573688
H	-0.069456	5.050554	0.243115
H	-0.202881	4.791161	-1.493225
H	-1.984590	-1.890087	-0.982217
H	-0.674778	-1.108086	1.661966
H	0.040684	-1.284939	-2.069881
H	-0.003232	-2.972923	-1.593367
H	1.547509	-2.183401	-1.880672
H	1.545851	-1.119180	1.739232
H	5.546503	-2.238548	0.535116
H	5.724065	-1.401264	2.077960
H	5.574766	0.810174	0.888908
H	6.921319	-0.166830	0.310385
H	5.456991	-0.041345	-0.658651

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	1.338961
O1	C18	1.425726
O2	C17	1.205640
C3	C4	1.535774
C3	C8	1.537269
C3	H20	1.097246
C3	C9	1.525968
C4	H22	1.095406
C4	H21	1.095443
C4	C5	1.525200
C5	C6	1.526497
C5	H23	1.094787
C5	H24	1.092518
C6	H25	1.095934
C6	H26	1.095887
C6	C7	1.530454
C7	H27	1.095946
C7	C11	1.525335
C7	C10	1.524767
C8	H29	1.094747
C8	H28	1.096274
C8	C12	1.489626
C9	H30	1.092339
C9	H32	1.091259
C9	H31	1.090541
C10	H33	1.092930
C10	H34	1.090505
C10	H35	1.091154
C11	H36	1.091300
C11	H37	1.091031
C11	H38	1.092603
C12	C13	1.335637
C12	H39	1.086239
C13	C14	1.460500
C13	H40	1.086506
C14	C15	1.496625
C14	C16	1.347340
C15	H41	1.092274
C15	H42	1.091531
C15	H43	1.082466
C16	H44	1.083821
C16	C17	1.470475
C18	H46	1.089974
C18	H45	1.091674
C18	C19	1.514979
C19	H47	1.089931
C19	H48	1.090684
C19	H49	1.088254

Total SCF energy

	Value	Units
Total Energy	-816.41120799	Eh
Nuclear Repulsion	1466.38932179	Eh
Electronic Energy	-2282.80052978	Eh
One Electron Energy	-4017.87340723	Eh
Two Electron Energy	1735.07287745	Eh
Potential Energy	-1628.89394086	Eh
Kinetic Energy	812.48273286	Eh
Virial Ratio	2.00483515
Dispersion correction	-0.022106501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.43954	15.85034	-0.58920
y	16.93052	-16.72325	0.20727
z	-2.93944	3.32279	0.38335
μ [Debye]			1.86275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41120799	Eh
Final Single Point Energy	-816.43331449
Nuclear Repulsion	1466.38932179	Eh
Dispersion correction	-0.022106501	Eh

Report data

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