Kinoprene_CONF401_gas

Title:	Kinoprene_CONF401_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350372
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF401_gas
O	3.983785	-3.160754	-0.424341
O	3.727748	-2.135671	1.545678
C	-3.137985	-0.084554	-0.940005
C	-3.095201	1.118622	0.002426
C	-3.171206	2.473332	-0.693328
C	-2.955579	3.631668	0.273975
C	-2.865189	5.011528	-0.379152
C	-2.909196	-1.407422	-0.185706
C	-4.443666	-0.159244	-1.724265
C	-4.155156	5.399857	-1.094376
C	-2.493011	6.065362	0.658382
C	-1.618547	-1.440639	0.566661
C	-0.489741	-1.964968	0.082676
C	0.809009	-1.946597	0.750542
C	0.879365	-1.329826	2.112463
C	1.850005	-2.477508	0.079103
C	3.247858	-2.543270	0.520936
C	5.376029	-3.270219	-0.177619
C	6.087018	-2.025991	-0.440034
C	6.697199	-1.021247	-0.675990
H	-2.312240	0.021523	-1.654148
H	-3.907658	1.035369	0.734878
H	-2.164507	1.087607	0.577617
H	-2.409646	2.514806	-1.480582
H	-4.135411	2.583388	-1.195168
H	-2.031640	3.451513	0.834446
H	-3.760131	3.640049	1.019292
H	-2.061662	4.975041	-1.124870
H	-2.934088	-2.228652	-0.907113
H	-3.744032	-1.572476	0.503567
H	-5.302201	-0.228191	-1.052127
H	-4.589983	0.715450	-2.357358
H	-4.464506	-1.034836	-2.375126
H	-4.405710	4.709787	-1.900170
H	-4.076084	6.395017	-1.534507
H	-4.996980	5.415035	-0.397682
H	-1.550374	5.825386	1.152768
H	-2.385590	7.051999	0.205255
H	-3.260516	6.141403	1.432243
H	-1.611569	-0.971017	1.544505
H	-0.515520	-2.432713	-0.897983
H	0.182754	-1.832002	2.786079
H	0.576236	-0.282104	2.064645
H	1.870738	-1.376313	2.544807
H	1.663387	-2.895779	-0.902951
H	5.730894	-4.045692	-0.857226
H	5.573080	-3.600333	0.845123
H	7.227808	-0.121212	-0.872731

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	1.418167
O1	C17	1.347748
O2	C17	1.202717
C3	C9	1.524941
C3	H21	1.096863
C3	C4	1.528934
C3	C8	1.539900
C4	H23	1.094531
C4	C5	1.524824
C4	H22	1.097043
C5	H24	1.096112
C5	H25	1.092542
C5	C6	1.524438
C6	C7	1.529300
C6	H27	1.096755
C6	H26	1.095558
C7	C11	1.524978
C7	C10	1.525241
C7	H28	1.096851
C8	H29	1.093374
C8	H30	1.095122
C8	C12	1.494301
C9	H31	1.092523
C9	H32	1.089635
C9	H33	1.091199
C10	H35	1.091014
C10	H36	1.092831
C10	H34	1.090082
C11	H38	1.091016
C11	H39	1.092569
C11	H37	1.091133
C12	H40	1.084791
C12	C13	1.335427
C13	C14	1.460525
C13	H41	1.086804
C14	C15	1.496725
C14	C16	1.347728
C15	H43	1.091740
C15	H44	1.082545
C15	H42	1.091424
C16	C17	1.467492
C16	H45	1.083608
C18	H47	1.092614
C18	C19	1.456870
C18	H46	1.090483
C19	C20	1.198961
C20	H48	1.063163

Total SCF energy

	Value	Units
Total Energy	-853.22940983	Eh
Nuclear Repulsion	1427.57244582	Eh
Electronic Energy	-2280.80185565	Eh
One Electron Energy	-3989.18779390	Eh
Two Electron Energy	1708.38593826	Eh
Potential Energy	-1702.41973803	Eh
Kinetic Energy	849.19032820	Eh
Virial Ratio	2.00475639
Dispersion correction	-0.018336225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.21187	40.42296	-0.78891
y	31.12596	-31.09143	0.03452
z	-2.99626	2.56408	-0.43218
μ [Debye]			2.28811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22940983	Eh
Final Single Point Energy	-853.24774606
Nuclear Repulsion	1427.57244582	Eh
Dispersion correction	-0.018336225	Eh

Report data

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