Hydroprene_CONF45_gas

Title:	Hydroprene_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350999
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_CONF45_gas
O	3.818570	-0.471411	0.882660
O	3.427092	-1.508412	-1.060822
C	-4.184803	-0.435157	-0.176722
C	-3.506227	0.821091	-0.729657
C	-3.087124	1.864835	0.303116
C	-2.150544	2.920706	-0.284947
C	-0.694131	2.467093	-0.436508
C	-3.241615	-1.280304	0.697017
C	-5.467589	-0.119161	0.583791
C	0.062873	3.387988	-1.387041
C	0.015205	2.406827	0.912526
C	-1.950619	-1.584290	0.015840
C	-0.751403	-1.233029	0.486255
C	0.527614	-1.436740	-0.187946
C	0.507881	-2.090912	-1.533730
C	1.628608	-0.994145	0.450427
C	3.018839	-1.046559	-0.024735
C	5.216212	-0.420961	0.604652
C	5.919095	-1.718225	0.948046
H	-4.456371	-1.050492	-1.043151
H	-4.184003	1.295179	-1.447100
H	-2.631476	0.515507	-1.311294
H	-2.604525	1.385381	1.160289
H	-3.977804	2.354977	0.704464
H	-2.540912	3.227402	-1.261684
H	-2.168933	3.822415	0.336511
H	-0.683481	1.458638	-0.866027
H	-3.754622	-2.215777	0.946584
H	-3.050902	-0.775131	1.648079
H	-5.267394	0.454859	1.490241
H	-6.157787	0.463152	-0.028564
H	-5.984573	-1.031616	0.885073
H	-0.391232	3.400158	-2.379115
H	1.101427	3.074388	-1.502740
H	0.069046	4.415447	-1.015073
H	0.082780	3.401795	1.359489
H	-0.504292	1.764024	1.624545
H	1.030151	2.021056	0.807953
H	-2.027008	-2.094190	-0.940943
H	-0.705558	-0.725365	1.445821
H	-0.102053	-1.505222	-2.224370
H	0.049005	-3.079045	-1.464844
H	1.497061	-2.200956	-1.959524
H	1.499837	-0.534005	1.423065
H	5.592538	0.392014	1.225580
H	5.388088	-0.154281	-0.439780
H	6.993912	-1.598044	0.807654
H	5.748464	-1.997266	1.987708
H	5.589780	-2.535051	0.308599

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	1.425916
O1	C17	1.339302
O2	C17	1.205593
C3	C8	1.538602
C3	C9	1.524393
C3	H20	1.096853
C3	C4	1.531131
C4	H22	1.094017
C4	H21	1.094927
C4	C5	1.526980
C5	H23	1.094314
C5	H24	1.092991
C5	C6	1.529007
C6	C7	1.532930
C6	H26	1.095275
C6	H25	1.095657
C7	H27	1.096167
C7	C10	1.524669
C7	C11	1.525347
C8	H28	1.095705
C8	H29	1.093659
C8	C12	1.491000
C9	H31	1.091073
C9	H30	1.091434
C9	H32	1.091154
C10	H35	1.092735
C10	H33	1.091133
C10	H34	1.091020
C11	H37	1.090891
C11	H38	1.090812
C11	H36	1.092842
C12	H39	1.086861
C12	C13	1.335213
C13	H40	1.086550
C13	C14	1.460113
C14	C15	1.496484
C14	C16	1.347441
C15	H41	1.091804
C15	H42	1.091659
C15	H43	1.082537
C16	H44	1.083668
C16	C17	1.470125
C18	H45	1.090001
C18	H46	1.091558
C18	C19	1.514879
C19	H48	1.089897
C19	H47	1.090589
C19	H49	1.088368

Total SCF energy

	Value	Units
Total Energy	-816.41109604	Eh
Nuclear Repulsion	1491.96766123	Eh
Electronic Energy	-2308.37875727	Eh
One Electron Energy	-4069.01645014	Eh
Two Electron Energy	1760.63769287	Eh
Potential Energy	-1628.89523876	Eh
Kinetic Energy	812.48414272	Eh
Virial Ratio	2.00483327
Dispersion correction	-0.023572827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.57885	15.01658	-0.56226
y	11.34097	-11.21692	0.12405
z	0.22419	0.13358	0.35776
μ [Debye]			1.72304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41109604	Eh
Final Single Point Energy	-816.43466887
Nuclear Repulsion	1491.96766123	Eh
Dispersion correction	-0.023572827	Eh

Report data

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