Hydroprene_CONF792_gas

Title:	Hydroprene_CONF792_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350946
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_CONF792_gas
O	4.150888	-2.893082	-0.413259
O	4.234449	-1.012857	0.798493
C	-3.298503	-0.390030	-0.434283
C	-3.313405	1.109132	-0.127996
C	-3.681939	1.987606	-1.318210
C	-3.741052	3.478574	-0.993072
C	-2.466325	4.094104	-0.409760
C	-2.663246	-1.201476	0.709771
C	-4.695604	-0.928377	-0.724023
C	-1.251570	3.865957	-1.302613
C	-2.674677	5.583902	-0.158576
C	-1.242198	-0.832445	0.987731
C	-0.193345	-1.526836	0.539601
C	1.211641	-1.181146	0.745034
C	1.512777	0.051838	1.538179
C	2.127612	-2.003160	0.196546
C	3.591973	-1.875942	0.254712
C	5.574110	-2.963227	-0.463439
C	6.160218	-3.606121	0.776397
H	-2.674470	-0.546826	-1.322507
H	-2.324636	1.408795	0.229629
H	-4.004711	1.300738	0.702171
H	-4.656357	1.691989	-1.715391
H	-2.967323	1.809264	-2.128014
H	-4.004402	4.024724	-1.905971
H	-4.564430	3.655050	-0.292518
H	-2.266895	3.623916	0.559810
H	-2.720134	-2.263931	0.457460
H	-3.263945	-1.064974	1.615713
H	-5.357391	-0.776427	0.131808
H	-5.153509	-0.442078	-1.585004
H	-4.671530	-1.998617	-0.935044
H	-1.414564	4.281814	-2.299899
H	-1.017893	2.807204	-1.422697
H	-0.364073	4.346786	-0.888518
H	-2.859463	6.117554	-1.093803
H	-3.528963	5.763556	0.496129
H	-1.799232	6.036161	0.309745
H	-1.075092	0.069229	1.567267
H	-0.380784	-2.429926	-0.035403
H	1.068374	-0.025141	2.532230
H	1.065817	0.924192	1.056992
H	2.574843	0.229496	1.649284
H	1.769471	-2.864452	-0.355215
H	6.000735	-1.971435	-0.623291
H	5.790194	-3.568442	-1.343891
H	7.235700	-3.733870	0.647536
H	6.001799	-2.991538	1.660731
H	5.727553	-4.590799	0.952992

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	1.425833
O1	C17	1.339084
O2	C17	1.205566
C3	C4	1.530203
C3	H20	1.096788
C3	C9	1.525011
C3	C8	1.539758
C4	H22	1.097176
C4	H21	1.093324
C4	C5	1.524514
C5	H23	1.092992
C5	H24	1.094653
C5	C6	1.527152
C6	C7	1.531032
C6	H25	1.095909
C6	H26	1.095386
C7	C11	1.525124
C7	H27	1.095863
C7	C10	1.524752
C8	H28	1.093484
C8	H29	1.095538
C8	C12	1.494263
C9	H30	1.092473
C9	H31	1.089703
C9	H32	1.091111
C10	H33	1.092741
C10	H35	1.091019
C10	H34	1.090863
C11	H38	1.090993
C11	H37	1.091201
C11	H36	1.092511
C12	C13	1.335325
C12	H39	1.084805
C13	C14	1.461400
C13	H40	1.086892
C14	C15	1.496667
C14	C16	1.347423
C15	H41	1.091585
C15	H43	1.082539
C15	H42	1.091932
C16	C17	1.471027
C16	H44	1.083757
C18	H45	1.091427
C18	H46	1.090034
C18	C19	1.514605
C19	H48	1.088511
C19	H47	1.090682
C19	H49	1.089943

Total SCF energy

	Value	Units
Total Energy	-816.41196552	Eh
Nuclear Repulsion	1401.41624617	Eh
Electronic Energy	-2217.82821169	Eh
One Electron Energy	-3887.81482747	Eh
Two Electron Energy	1669.98661578	Eh
Potential Energy	-1628.88724086	Eh
Kinetic Energy	812.47527535	Eh
Virial Ratio	2.00484530
Dispersion correction	-0.019585559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.39731	21.76041	-0.63690
y	17.55090	-17.81995	-0.26905
z	-3.22117	3.02608	-0.19509
μ [Debye]			1.82602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41196552	Eh
Final Single Point Energy	-816.43155108
Nuclear Repulsion	1401.41624617	Eh
Dispersion correction	-0.019585559	Eh

Report data

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