Kinoprene_CONF95_water

Title:	Kinoprene_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349876
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_CONF95_water
O	5.116540	-1.812592	1.387898
O	4.023040	-3.599551	0.609642
C	-2.283327	0.958876	-0.428934
C	-3.076250	2.133224	-1.004312
C	-4.459649	2.331171	-0.395985
C	-5.247232	3.432905	-1.095990
C	-6.680243	3.615669	-0.593529
C	-0.976899	0.790430	-1.220161
C	-1.997794	1.128329	1.057909
C	-6.727618	4.056381	0.865387
C	-7.428284	4.612392	-1.471357
C	-0.212784	-0.432339	-0.848685
C	1.030813	-0.423776	-0.355959
C	1.813020	-1.609452	-0.019950
C	1.163575	-2.942998	-0.205039
C	3.067318	-1.396701	0.438147
C	4.061004	-2.403355	0.797786
C	6.201191	-2.650964	1.773601
C	6.979635	-3.099665	0.626035
C	7.642793	-3.451859	-0.311408
H	-2.879332	0.048158	-0.566313
H	-2.490532	3.052260	-0.884209
H	-3.185451	1.983031	-2.083909
H	-5.019983	1.391422	-0.458821
H	-4.367613	2.561421	0.668236
H	-5.277533	3.213982	-2.169016
H	-4.711475	4.384771	-0.997071
H	-7.189216	2.647418	-0.673308
H	-0.353301	1.680333	-1.091626
H	-1.227313	0.727491	-2.285108
H	-2.914098	1.187978	1.645332
H	-1.417429	0.294128	1.454975
H	-1.426683	2.042356	1.241126
H	-6.191747	4.998897	1.005375
H	-6.281474	3.321008	1.535967
H	-7.756255	4.211985	1.196218
H	-8.467983	4.720534	-1.156771
H	-6.966478	5.601806	-1.423461
H	-7.431673	4.301428	-2.517875
H	-0.729779	-1.375334	-1.003387
H	1.523700	0.532744	-0.206132
H	1.766613	-3.769436	0.149342
H	0.942432	-3.111864	-1.260537
H	0.208885	-2.968709	0.322092
H	3.395056	-0.370381	0.555912
H	5.855397	-3.505681	2.358538
H	6.824272	-2.038375	2.424505
H	8.233395	-3.765965	-1.143055

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	C17	1.345879
O1	C18	1.424115
O2	C17	1.211497
C3	C9	1.523465
C3	C4	1.529340
C3	H21	1.097042
C3	C8	1.536609
C4	H22	1.096411
C4	H23	1.095451
C4	C5	1.524151
C5	H25	1.092727
C5	H24	1.095925
C5	C6	1.524504
C6	H26	1.095550
C6	H27	1.096754
C6	C7	1.529507
C7	C10	1.524765
C7	C11	1.524337
C7	H28	1.096781
C8	H30	1.095801
C8	H29	1.094223
C8	C12	1.488970
C9	H32	1.091044
C9	H31	1.090063
C9	H33	1.093244
C10	H36	1.091676
C10	H34	1.093202
C10	H35	1.090640
C11	H38	1.092931
C11	H37	1.091619
C11	H39	1.091746
C12	C13	1.337679
C12	H40	1.086488
C13	H41	1.086424
C13	C14	1.459650
C14	C16	1.352176
C14	C15	1.494785
C15	H44	1.090853
C15	H42	1.082701
C15	H43	1.091557
C16	H45	1.083796
C16	C17	1.459488
C18	H47	1.089574
C18	H46	1.091909
C18	C19	1.457469
C19	C20	1.201091
C20	H48	1.067291

Solvation input


CPCM Dielectric	-0.02665644Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23504680	Eh
Nuclear Repulsion	1391.19391198	Eh
Electronic Energy	-2244.42895878	Eh
One Electron Energy	-3916.84371684	Eh
Two Electron Energy	1672.41475805	Eh
Potential Energy	-1702.39085796	Eh
Kinetic Energy	849.15581116	Eh
Virial Ratio	2.00480387
Dispersion correction	-0.018159229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.08893	53.03498	-1.05395
y	29.79695	-28.73873	1.05822
z	-4.79420	4.75541	-0.03879
μ [Debye]			3.79754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2350468	Eh
Final Single Point Energy	-853.25320603
CPCM Dielectric	-0.02665644	Eh
Nuclear Repulsion	1391.19391198	Eh
Dispersion correction	-0.018159229	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License