Hydroprene_CONF272_gas

Title:	Hydroprene_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351059
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_CONF272_gas
O	3.954992	-1.248657	1.196415
O	3.510948	-1.404128	-0.985431
C	-4.147674	-0.349082	0.230652
C	-3.640986	1.081962	0.446540
C	-2.591074	1.574811	-0.544519
C	-2.173149	3.016306	-0.269983
C	-0.962081	3.511697	-1.068521
C	-3.170585	-1.423983	0.738006
C	-5.497459	-0.537247	0.917954
C	0.326350	2.803236	-0.658946
C	-1.182728	3.416520	-2.575011
C	-1.868216	-1.487372	0.015894
C	-0.665657	-1.429767	0.594180
C	0.612631	-1.456466	-0.112193
C	0.575017	-1.565986	-1.604877
C	1.731202	-1.362128	0.633400
C	3.121099	-1.345727	0.153712
C	5.351016	-1.208998	0.911115
C	6.088205	-1.099575	2.224997
H	-4.292904	-0.505354	-0.846058
H	-3.249712	1.168703	1.467201
H	-4.497720	1.763328	0.402373
H	-2.992513	1.489541	-1.559333
H	-1.716050	0.925833	-0.506457
H	-3.024622	3.677935	-0.463312
H	-1.949173	3.124064	0.797117
H	-0.840751	4.572468	-0.821324
H	-3.663286	-2.398025	0.631484
H	-3.001606	-1.283762	1.810431
H	-6.242504	0.153417	0.521565
H	-5.881236	-1.549944	0.784841
H	-5.418638	-0.353185	1.991855
H	1.189164	3.231661	-1.171377
H	0.306582	1.738812	-0.901313
H	0.505155	2.888951	0.414231
H	-0.358624	3.877675	-3.121394
H	-1.248654	2.378968	-2.908004
H	-2.102064	3.920385	-2.879179
H	-1.938279	-1.586115	-1.063914
H	-0.613915	-1.325217	1.674314
H	1.562086	-1.597694	-2.048056
H	0.036007	-0.715175	-2.028271
H	0.032470	-2.464894	-1.903309
H	1.621531	-1.285263	1.708929
H	5.577075	-0.357690	0.263985
H	5.649416	-2.110764	0.370578
H	7.161735	-1.066091	2.039959
H	5.814095	-0.192679	2.763416
H	5.886591	-1.954484	2.869797

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	1.425430
O1	C17	1.338667
O2	C17	1.205421
C3	C4	1.533371
C3	H20	1.097642
C3	C8	1.538676
C3	C9	1.526339
C4	C5	1.525586
C4	H22	1.095538
C4	H21	1.096526
C5	C6	1.525759
C5	H23	1.094656
C5	H24	1.090086
C6	H25	1.095507
C6	H26	1.095664
C6	C7	1.532893
C7	H27	1.095930
C7	C11	1.525535
C7	C10	1.526343
C8	H28	1.096749
C8	H29	1.094674
C8	C12	1.490513
C9	H32	1.092408
C9	H31	1.091127
C9	H30	1.090520
C10	H34	1.091848
C10	H33	1.091138
C10	H35	1.091342
C11	H37	1.091671
C11	H38	1.091594
C11	H36	1.091030
C12	H39	1.086575
C12	C13	1.335620
C13	H40	1.086415
C13	C14	1.460718
C14	C15	1.497169
C14	C16	1.347594
C15	H41	1.082459
C15	H43	1.091538
C15	H42	1.092554
C16	H44	1.083835
C16	C17	1.470436
C18	H45	1.092980
C18	C19	1.510532
C18	H46	1.092888
C19	H48	1.089721
C19	H47	1.089875
C19	H49	1.089626

Total SCF energy

	Value	Units
Total Energy	-816.41088256	Eh
Nuclear Repulsion	1453.38819837	Eh
Electronic Energy	-2269.79908092	Eh
One Electron Energy	-3991.87927688	Eh
Two Electron Energy	1722.08019596	Eh
Potential Energy	-1628.88644415	Eh
Kinetic Energy	812.47556159	Eh
Virial Ratio	2.00484362
Dispersion correction	-0.021284990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.95130	16.39432	-0.55698
y	13.51281	-13.40197	0.11084
z	-1.81636	2.32082	0.50446
μ [Debye]			1.93075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41088256	Eh
Final Single Point Energy	-816.43216755
Nuclear Repulsion	1453.38819837	Eh
Dispersion correction	-0.021284990	Eh

Report data

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