Hydroprene_CONF935_gas

Title:	Hydroprene_CONF935_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350928
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_CONF935_gas
O	4.147596	-1.752945	1.168204
O	3.733739	-1.709472	-1.023954
C	-3.794174	-0.240915	0.143867
C	-3.065546	1.061222	0.469925
C	-3.663758	2.308806	-0.174913
C	-2.744389	3.533381	-0.089691
C	-1.862141	3.770739	-1.319098
C	-2.969610	-1.455804	0.599495
C	-5.191920	-0.286798	0.750021
C	-1.014426	5.023655	-1.124666
C	-0.974822	2.580740	-1.671984
C	-1.659488	-1.551076	-0.107685
C	-0.463488	-1.556445	0.485941
C	0.824856	-1.611743	-0.201362
C	0.810549	-1.606458	-1.698382
C	1.930812	-1.653087	0.567383
C	3.327722	-1.706965	0.111054
C	5.547078	-1.806895	0.899518
C	6.272049	-1.873036	2.223024
H	-3.895632	-0.305083	-0.947978
H	-2.021209	0.966013	0.166404
H	-3.041073	1.195213	1.558350
H	-4.621481	2.538371	0.298106
H	-3.898683	2.102676	-1.225802
H	-3.346446	4.432976	0.064000
H	-2.107614	3.451049	0.799007
H	-2.532409	3.946584	-2.169604
H	-3.548275	-2.365298	0.401436
H	-2.816381	-1.414929	1.682600
H	-5.146467	-0.209612	1.838816
H	-5.818164	0.529080	0.388853
H	-5.702577	-1.219965	0.506525
H	-0.315086	4.897984	-0.294684
H	-1.631531	5.896610	-0.905373
H	-0.427143	5.250170	-2.015890
H	-0.351651	2.807248	-2.538721
H	-0.305638	2.324365	-0.846977
H	-1.554315	1.689504	-1.917830
H	-1.719854	-1.596047	-1.191871
H	-0.424721	-1.509414	1.570730
H	0.306323	-0.708668	-2.062396
H	0.245670	-2.462647	-2.072178
H	1.804143	-1.639703	-2.126691
H	1.804399	-1.650176	1.643966
H	5.852517	-0.924662	0.331088
H	5.777116	-2.680391	0.284329
H	5.998536	-2.765358	2.785909
H	7.347292	-1.905776	2.048088
H	6.060572	-1.000385	2.840514

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	1.426062
O1	C17	1.338609
O2	C17	1.205446
C3	C4	1.527342
C3	H20	1.098425
C3	C8	1.537354
C3	C9	1.524212
C4	C5	1.526479
C4	H22	1.096915
C4	H21	1.091709
C5	H23	1.092557
C5	C6	1.533651
C5	H24	1.096379
C6	H26	1.096378
C6	H25	1.093327
C6	C7	1.531712
C7	C10	1.525196
C7	H27	1.097060
C7	C11	1.525766
C8	H28	1.096020
C8	H29	1.094654
C8	C12	1.491844
C9	H30	1.092473
C9	H32	1.091266
C9	H31	1.090083
C10	H35	1.091096
C10	H33	1.092584
C10	H34	1.091310
C11	H37	1.092782
C11	H36	1.091275
C11	H38	1.091125
C12	H39	1.086796
C12	C13	1.335229
C13	C14	1.461258
C13	H40	1.086500
C14	C15	1.497098
C14	C16	1.347522
C15	H41	1.092143
C15	H43	1.082489
C15	H42	1.091729
C16	C17	1.470543
C16	H44	1.083983
C18	C19	1.510505
C18	H46	1.092872
C18	H45	1.093042
C19	H47	1.089902
C19	H48	1.089872
C19	H49	1.089741

Total SCF energy

	Value	Units
Total Energy	-816.41101500	Eh
Nuclear Repulsion	1421.48092302	Eh
Electronic Energy	-2237.89193803	Eh
One Electron Energy	-3928.01238707	Eh
Two Electron Energy	1690.12044904	Eh
Potential Energy	-1628.88701180	Eh
Kinetic Energy	812.47599679	Eh
Virial Ratio	2.00484324
Dispersion correction	-0.020288489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.83560	18.25405	-0.58156
y	16.77992	-16.66659	0.11333
z	-0.98799	1.44899	0.46099
μ [Debye]			1.90816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.411015	Eh
Final Single Point Energy	-816.43130349
Nuclear Repulsion	1421.48092302	Eh
Dispersion correction	-0.020288489	Eh

Report data

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