Hydroprene_CONF25_gas

Title:	Hydroprene_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351065
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_CONF25_gas
O	3.694802	-1.416321	1.319725
O	3.379652	-1.589989	-0.887853
C	-4.154217	-0.277106	0.161308
C	-3.374543	0.979403	0.571068
C	-2.439567	1.535458	-0.498931
C	-1.537118	2.636778	0.041353
C	-0.634928	3.304525	-0.996888
C	-3.376879	-1.567887	0.479063
C	-5.513496	-0.328865	0.851702
C	0.141080	4.452863	-0.360540
C	0.322908	2.312973	-1.649635
C	-2.047119	-1.660793	-0.186786
C	-0.875313	-1.645750	0.453997
C	0.439553	-1.661720	-0.181834
C	0.485342	-1.758360	-1.674626
C	1.512896	-1.566213	0.627132
C	2.927677	-1.529747	0.228411
C	5.106286	-1.334908	1.136166
C	5.557979	0.061562	0.761401
H	-4.327155	-0.240122	-0.921506
H	-2.801166	0.763627	1.480486
H	-4.079604	1.768277	0.851943
H	-3.036913	1.920048	-1.332863
H	-1.827571	0.731198	-0.909486
H	-2.157081	3.404690	0.517781
H	-0.909574	2.221431	0.839167
H	-1.276282	3.724365	-1.781259
H	-3.988736	-2.423113	0.171405
H	-3.255152	-1.647258	1.564066
H	-5.400405	-0.334255	1.938251
H	-6.122153	0.537478	0.590321
H	-6.074438	-1.223093	0.574966
H	0.806674	4.086606	0.424632
H	-0.527935	5.186697	0.092038
H	0.756719	4.975310	-1.094203
H	0.925076	1.794226	-0.899426
H	-0.201699	1.554305	-2.230853
H	1.009725	2.818418	-2.330142
H	-2.065318	-1.714397	-1.271702
H	-0.881288	-1.587063	1.538854
H	-0.015103	-0.895649	-2.119673
H	-0.052945	-2.646531	-2.009928
H	1.495608	-1.800093	-2.060904
H	1.340398	-1.499347	1.694872
H	5.437244	-2.060076	0.390615
H	5.527197	-1.625652	2.098329
H	5.223002	0.794589	1.494997
H	6.647812	0.095945	0.730492
H	5.188374	0.354191	-0.219616

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	1.425696
O1	C17	1.338773
O2	C17	1.205801
C3	C8	1.539915
C3	H20	1.097161
C3	C9	1.525438
C3	C4	1.534474
C4	H21	1.096522
C4	H22	1.094680
C4	C5	1.525869
C5	C6	1.522901
C5	H24	1.090839
C5	H23	1.095525
C6	H25	1.095914
C6	H26	1.096737
C6	C7	1.528979
C7	H27	1.096740
C7	C10	1.525060
C7	C11	1.525354
C8	H29	1.094691
C8	H28	1.095643
C8	C12	1.490050
C9	H31	1.090566
C9	H30	1.092432
C9	H32	1.091276
C10	H34	1.091293
C10	H33	1.092545
C10	H35	1.090974
C11	H37	1.090231
C11	H38	1.091000
C11	H36	1.092940
C12	H39	1.086392
C12	C13	1.335649
C13	H40	1.086460
C13	C14	1.460619
C14	C15	1.496617
C14	C16	1.347447
C15	H41	1.092146
C15	H43	1.082400
C15	H42	1.091342
C16	H44	1.083649
C16	C17	1.470345
C18	H45	1.091443
C18	H46	1.089704
C18	C19	1.514795
C19	H47	1.089817
C19	H48	1.090813
C19	H49	1.088409

Total SCF energy

	Value	Units
Total Energy	-816.41129165	Eh
Nuclear Repulsion	1470.97499050	Eh
Electronic Energy	-2287.38628215	Eh
One Electron Energy	-4027.05644694	Eh
Two Electron Energy	1739.67016478	Eh
Potential Energy	-1628.89957811	Eh
Kinetic Energy	812.48828647	Eh
Virial Ratio	2.00482838
Dispersion correction	-0.021851967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.56646	13.96737	-0.59909
y	16.72805	-16.55459	0.17345
z	-2.24224	2.60255	0.36031
μ [Debye]			1.83084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41129165	Eh
Final Single Point Energy	-816.43314361
Nuclear Repulsion	1470.9749905	Eh
Dispersion correction	-0.021851967	Eh

Report data

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