Hydroprene_CONF41_gas

Title:	Hydroprene_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351009
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_CONF41_gas
O	3.403816	-0.857151	1.186569
O	3.163731	-1.418340	-0.966217
C	-4.214852	-0.153889	0.116649
C	-3.295377	0.960931	0.636068
C	-2.255138	1.463621	-0.370370
C	-0.990884	1.984466	0.302704
C	0.155589	2.323037	-0.649081
C	-3.589824	-1.546981	0.339959
C	-5.581664	-0.105738	0.791154
C	-0.184899	3.487141	-1.572839
C	1.430796	2.611522	0.135468
C	-2.256767	-1.712186	-0.305624
C	-1.093346	-1.690504	0.349980
C	0.227064	-1.675607	-0.273688
C	0.299365	-1.895802	-1.752573
C	1.277946	-1.407947	0.526372
C	2.683549	-1.245676	0.125985
C	4.796528	-0.617199	0.996901
C	5.071430	0.750456	0.406080
H	-4.363144	-0.011340	-0.960751
H	-2.789725	0.599820	1.539066
H	-3.902250	1.808410	0.967549
H	-2.709760	2.237436	-0.995462
H	-1.973375	0.660627	-1.055539
H	-1.226933	2.861884	0.917145
H	-0.639820	1.215843	0.999827
H	0.341681	1.436243	-1.268213
H	-4.279625	-2.305300	-0.044311
H	-3.504587	-1.717710	1.417833
H	-6.085436	0.841331	0.594541
H	-6.234351	-0.906797	0.440363
H	-5.487718	-0.208632	1.874578
H	0.643505	3.713597	-2.245834
H	-0.396903	4.391414	-0.996902
H	-1.057376	3.279204	-2.192932
H	2.270395	2.819386	-0.529960
H	1.304363	3.479191	0.787612
H	1.711709	1.762936	0.761943
H	-2.259816	-1.785175	-1.389410
H	-1.112009	-1.602078	1.432847
H	1.317077	-1.970172	-2.114219
H	-0.187977	-1.071409	-2.279011
H	-0.235929	-2.807006	-2.023591
H	1.086404	-1.253774	1.582026
H	5.237361	-1.400431	0.377524
H	5.227918	-0.694630	1.994751
H	6.147754	0.923511	0.374588
H	4.690975	0.833014	-0.610335
H	4.624630	1.539982	1.010331

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	1.425902
O1	C17	1.339617
O2	C17	1.205526
C3	C8	1.543124
C3	H20	1.096860
C3	C9	1.524943
C3	C4	1.535596
C4	H21	1.096125
C4	H22	1.093798
C4	C5	1.532224
C5	C6	1.524023
C5	H24	1.092541
C5	H23	1.093714
C6	H25	1.096868
C6	H26	1.095449
C6	C7	1.528046
C7	H27	1.097433
C7	C10	1.524598
C7	C11	1.524760
C8	C12	1.490339
C8	H28	1.094777
C8	H29	1.094635
C9	H32	1.092346
C9	H31	1.091215
C9	H30	1.090588
C10	H33	1.091081
C10	H34	1.092867
C10	H35	1.090399
C11	H36	1.091297
C11	H38	1.091550
C11	H37	1.092761
C12	C13	1.335603
C12	H39	1.086245
C13	H40	1.086632
C13	C14	1.460365
C14	C15	1.496935
C14	C16	1.347624
C15	H43	1.091001
C15	H41	1.082616
C15	H42	1.092823
C16	H44	1.083911
C16	C17	1.470497
C18	C19	1.514966
C18	H45	1.091519
C18	H46	1.089861
C19	H49	1.090000
C19	H47	1.090602
C19	H48	1.088421

Total SCF energy

	Value	Units
Total Energy	-816.40869223	Eh
Nuclear Repulsion	1518.57413820	Eh
Electronic Energy	-2334.98283043	Eh
One Electron Energy	-4122.24582353	Eh
Two Electron Energy	1787.26299310	Eh
Potential Energy	-1628.88760953	Eh
Kinetic Energy	812.47891730	Eh
Virial Ratio	2.00483677
Dispersion correction	-0.024715790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.97376	12.37028	-0.60348
y	15.73527	-15.53022	0.20505
z	-1.47827	1.80927	0.33100
μ [Debye]			1.82549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.40869223	Eh
Final Single Point Energy	-816.43340802
Nuclear Repulsion	1518.5741382	Eh
Dispersion correction	-0.024715790	Eh

Report data

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