Hydroprene_CONF53_gas

Title:	Hydroprene_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350984
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_CONF53_gas
O	3.917080	-1.387894	1.036597
O	3.442066	-1.648599	-1.129737
C	-4.161334	-0.354371	0.225793
C	-3.625933	1.065142	0.446190
C	-2.541345	1.527352	-0.521187
C	-2.111228	2.967949	-0.272594
C	-1.001371	3.467807	-1.199486
C	-3.205215	-1.454422	0.718373
C	-5.510654	-0.517719	0.920142
C	-0.784983	4.965491	-1.009715
C	0.307662	2.712818	-0.987608
C	-1.924708	-1.568107	-0.036779
C	-0.708563	-1.546869	0.514618
C	0.554997	-1.618218	-0.214319
C	0.488945	-1.771190	-1.701914
C	1.686588	-1.514690	0.509996
C	3.069415	-1.529861	0.010662
C	5.310324	-1.379934	0.734252
C	6.063595	-1.175315	2.027387
H	-4.317065	-0.499241	-0.851091
H	-3.259798	1.150539	1.476293
H	-4.466579	1.763994	0.375090
H	-2.909542	1.433165	-1.549280
H	-1.676249	0.869621	-0.445806
H	-2.984301	3.622149	-0.376098
H	-1.779130	3.075278	0.767394
H	-1.327237	3.303165	-2.234112
H	-3.731257	-2.413299	0.635804
H	-3.002697	-1.309291	1.784363
H	-5.417358	-0.364862	1.997783
H	-6.236789	0.206317	0.548960
H	-5.927339	-1.513902	0.763760
H	-1.700531	5.529653	-1.196612
H	-0.017384	5.347210	-1.685036
H	-0.463819	5.186668	0.011195
H	1.091388	3.089936	-1.646425
H	0.660092	2.826993	0.040589
H	0.213766	1.644041	-1.181743
H	-2.024086	-1.672110	-1.113846
H	-0.632150	-1.432845	1.592351
H	-0.082550	-2.663345	-1.964320
H	1.467515	-1.842468	-2.159433
H	-0.033891	-0.918940	-2.142353
H	1.593275	-1.400116	1.583670
H	5.534923	-0.582620	0.021420
H	5.595262	-2.323172	0.261422
H	5.805086	-0.225339	2.494612
H	5.861157	-1.973820	2.740647
H	7.135191	-1.168507	1.828414

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	1.425694
O1	C17	1.338370
O2	C17	1.205602
C3	C4	1.533051
C3	H20	1.097688
C3	C8	1.538477
C3	C9	1.526259
C4	C5	1.525053
C4	H22	1.095507
C4	H21	1.096567
C5	C6	1.523850
C5	H23	1.096091
C5	H24	1.089350
C6	H25	1.095877
C6	H26	1.096988
C6	C7	1.529957
C7	H27	1.097154
C7	C10	1.525088
C7	C11	1.525932
C8	H28	1.096806
C8	H29	1.094720
C8	C12	1.490932
C9	H30	1.092419
C9	H32	1.091083
C9	H31	1.090539
C10	H33	1.091530
C10	H35	1.092851
C10	H34	1.091319
C11	H38	1.090316
C11	H36	1.091093
C11	H37	1.092901
C12	C13	1.335477
C12	H39	1.086631
C13	H40	1.086439
C13	C14	1.460487
C14	C15	1.496898
C14	C16	1.347534
C15	H42	1.082591
C15	H41	1.091515
C15	H43	1.092554
C16	H44	1.083794
C16	C17	1.470298
C18	H45	1.092833
C18	C19	1.510458
C18	H46	1.092912
C19	H47	1.089762
C19	H49	1.089933
C19	H48	1.089647

Total SCF energy

	Value	Units
Total Energy	-816.41228851	Eh
Nuclear Repulsion	1441.34721762	Eh
Electronic Energy	-2257.75950613	Eh
One Electron Energy	-3967.77086408	Eh
Two Electron Energy	1710.01135795	Eh
Potential Energy	-1628.88906357	Eh
Kinetic Energy	812.47677506	Eh
Virial Ratio	2.00484385
Dispersion correction	-0.020595015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.22517	15.66402	-0.56115
y	16.12650	-16.03040	0.09609
z	0.26215	0.20711	0.46926
μ [Debye]			1.87530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41228851	Eh
Final Single Point Energy	-816.43288353
Nuclear Repulsion	1441.34721762	Eh
Dispersion correction	-0.020595015	Eh

Report data

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