Kinoprene_CONF283_gas

Title:	Kinoprene_CONF283_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350406
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_CONF283_gas
O	3.659020	-2.196905	1.420464
O	3.388330	-1.744845	-0.752264
C	-4.006631	0.007716	0.363817
C	-3.222953	1.114847	1.089750
C	-3.036047	2.382651	0.258185
C	-1.979087	2.206173	-0.827373
C	-1.804751	3.388982	-1.779826
C	-3.378910	-1.378729	0.581576
C	-5.473594	0.013491	0.777423
C	-1.374617	4.657989	-1.050897
C	-0.800867	3.036208	-2.873097
C	-2.046663	-1.480727	-0.079448
C	-0.885305	-1.659967	0.554089
C	0.431457	-1.678264	-0.078491
C	0.495134	-1.444668	-1.555308
C	1.492832	-1.888578	0.725056
C	2.907247	-1.922959	0.335348
C	5.064957	-2.204359	1.236045
C	5.622213	-0.858884	1.188068
C	6.102050	0.239648	1.172189
H	-3.971716	0.205833	-0.714641
H	-3.737635	1.357660	2.024268
H	-2.232991	0.752654	1.382641
H	-3.990443	2.678616	-0.192967
H	-2.749232	3.203333	0.919908
H	-2.218041	1.318298	-1.423374
H	-1.015926	1.987079	-0.350451
H	-2.772910	3.582642	-2.257738
H	-4.047516	-2.139851	0.164481
H	-3.295717	-1.586857	1.652650
H	-6.060607	-0.698536	0.195132
H	-5.584608	-0.247432	1.832145
H	-5.918029	1.000140	0.636308
H	-2.115177	4.987776	-0.322200
H	-1.221156	5.481207	-1.750216
H	-0.433757	4.499851	-0.518082
H	-1.110870	2.151702	-3.432533
H	-0.682497	3.852251	-3.587445
H	0.183382	2.826956	-2.447337
H	-2.053343	-1.349747	-1.157926
H	-0.899592	-1.789421	1.632728
H	0.064533	-0.470206	-1.796158
H	-0.099668	-2.194217	-2.080476
H	1.505756	-1.476146	-1.941942
H	1.308952	-2.044948	1.781396
H	5.344663	-2.754317	0.334395
H	5.467889	-2.738929	2.096912
H	6.516528	1.218151	1.147472

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	1.418000
O1	C17	1.348216
O2	C17	1.202525
C3	C4	1.538463
C3	C8	1.537427
C3	H21	1.097060
C3	C9	1.524167
C4	C5	1.527665
C4	H22	1.094157
C4	H23	1.094072
C5	C6	1.525367
C5	H25	1.092547
C5	H24	1.096360
C6	C7	1.528593
C6	H26	1.095736
C6	H27	1.096876
C7	C10	1.525363
C7	H28	1.096921
C7	C11	1.525606
C8	H30	1.094275
C8	C12	1.490717
C8	H29	1.095586
C9	H33	1.091289
C9	H32	1.092174
C9	H31	1.091160
C10	H35	1.091002
C10	H34	1.090040
C10	H36	1.092757
C11	H37	1.091522
C11	H38	1.090977
C11	H39	1.092613
C12	H40	1.086423
C12	C13	1.335009
C13	C14	1.460943
C13	H41	1.086473
C14	C16	1.347752
C14	C15	1.496533
C15	H42	1.092246
C15	H44	1.082513
C15	H43	1.091519
C16	H45	1.083567
C16	C17	1.467523
C18	H47	1.090510
C18	H46	1.092548
C18	C19	1.457100
C19	C20	1.198861
C20	H48	1.062954

Total SCF energy

	Value	Units
Total Energy	-853.22732244	Eh
Nuclear Repulsion	1495.02115362	Eh
Electronic Energy	-2348.24847605	Eh
One Electron Energy	-4124.15079233	Eh
Two Electron Energy	1775.90231628	Eh
Potential Energy	-1702.41854690	Eh
Kinetic Energy	849.19122447	Eh
Virial Ratio	2.00475287
Dispersion correction	-0.020593784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.05823	33.19733	-0.86090
y	21.25442	-21.21074	0.04368
z	-7.93358	8.25726	0.32368
μ [Debye]			2.34042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22732244	Eh
Final Single Point Energy	-853.24791622
Nuclear Repulsion	1495.02115362	Eh
Dispersion correction	-0.020593784	Eh

Report data

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