Hydroprene_CONF211_gas

Title:	Hydroprene_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351077
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_CONF211_gas
O	4.090968	-1.215916	1.275729
O	3.718437	-1.751876	-0.864068
C	-3.814563	-0.303911	0.041573
C	-3.103418	1.033190	0.254890
C	-3.608985	2.160520	-0.636578
C	-2.906455	3.495479	-0.398097
C	-1.382319	3.487119	-0.547387
C	-3.008697	-1.460992	0.657994
C	-5.232769	-0.292891	0.600997
C	-0.936644	2.960165	-1.906860
C	-0.825376	4.886888	-0.308630
C	-1.693056	-1.659859	-0.015748
C	-0.502593	-1.506021	0.569256
C	0.794303	-1.639933	-0.090678
C	0.797733	-1.962977	-1.552217
C	1.890321	-1.442667	0.667825
C	3.295485	-1.500654	0.236785
C	5.500247	-1.217899	1.057679
C	6.091072	-2.611919	1.105630
H	-3.876645	-0.486235	-1.039424
H	-2.033926	0.895194	0.077029
H	-3.195702	1.324275	1.308683
H	-4.681877	2.309153	-0.485324
H	-3.498145	1.863738	-1.684510
H	-3.320423	4.238076	-1.089656
H	-3.155703	3.852705	0.606996
H	-0.962077	2.830889	0.222669
H	-3.596662	-2.381421	0.571497
H	-2.866657	-1.281040	1.728248
H	-5.223972	-0.125364	1.680389
H	-5.841037	0.492301	0.151954
H	-5.741569	-1.240791	0.418696
H	-1.366939	3.552700	-2.718131
H	-1.230970	1.921519	-2.064875
H	0.148716	3.004622	-2.007363
H	-1.192650	5.589146	-1.060723
H	-1.116066	5.272093	0.670164
H	0.264490	4.895319	-0.356271
H	-1.742910	-1.918152	-1.069971
H	-0.476170	-1.244742	1.623541
H	1.796861	-2.044037	-1.960808
H	0.259873	-1.190727	-2.105932
H	0.274730	-2.904445	-1.730603
H	1.747456	-1.208222	1.716273
H	5.904670	-0.605139	1.863340
H	5.739964	-0.730480	0.110871
H	5.850584	-3.110978	2.044249
H	5.736163	-3.227661	0.281359
H	7.177346	-2.549220	1.031120

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	1.426049
O1	C17	1.339132
O2	C17	1.205769
C3	C4	1.529402
C3	H20	1.098021
C3	C9	1.524593
C3	C8	1.538906
C4	C5	1.523544
C4	H22	1.097145
C4	H21	1.092928
C5	H23	1.093648
C5	C6	1.527265
C5	H24	1.094772
C6	H26	1.095421
C6	C7	1.531453
C6	H25	1.095935
C7	C11	1.525301
C7	C10	1.524622
C7	H27	1.095549
C8	H28	1.095616
C8	H29	1.094533
C8	C12	1.491438
C9	H32	1.091158
C9	H30	1.092351
C9	H31	1.090026
C10	H35	1.090910
C10	H33	1.092892
C10	H34	1.091046
C11	H37	1.091293
C11	H38	1.090939
C11	H36	1.092566
C12	H39	1.086548
C12	C13	1.335327
C13	H40	1.086500
C13	C14	1.461296
C14	C15	1.496818
C14	C16	1.347403
C15	H41	1.082485
C15	H43	1.091657
C15	H42	1.091908
C16	C17	1.470933
C16	H44	1.083798
C18	H46	1.091553
C18	H45	1.090010
C18	C19	1.514815
C19	H48	1.088357
C19	H47	1.089908
C19	H49	1.090630

Total SCF energy

	Value	Units
Total Energy	-816.41292947	Eh
Nuclear Repulsion	1428.71019204	Eh
Electronic Energy	-2245.12312152	Eh
One Electron Energy	-3942.47612991	Eh
Two Electron Energy	1697.35300840	Eh
Potential Energy	-1628.89094106	Eh
Kinetic Energy	812.47801159	Eh
Virial Ratio	2.00484311
Dispersion correction	-0.020126851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.92966	18.38548	-0.54417
y	15.03210	-14.93098	0.10112
z	-3.07199	3.49722	0.42523
μ [Debye]			1.77411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41292947	Eh
Final Single Point Energy	-816.43305632
Nuclear Repulsion	1428.71019204	Eh
Dispersion correction	-0.020126851	Eh

Report data

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