Kinoprene_CONF356_water

Title:	Kinoprene_CONF356_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349968
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_CONF356_water
O	4.334808	-3.343090	0.047950
O	4.566076	-1.477907	1.256401
C	-2.540409	1.027348	-0.715313
C	-3.991192	0.915394	-1.187917
C	-4.600069	2.190615	-1.766212
C	-4.569083	3.402498	-0.837915
C	-5.234427	3.213038	0.526548
C	-2.102454	-0.314186	-0.108852
C	-1.602389	1.453715	-1.837541
C	-5.100969	4.485669	1.355069
C	-6.700052	2.813251	0.402517
C	-0.737511	-0.276563	0.486742
C	0.251892	-1.111321	0.149428
C	1.602125	-1.096149	0.703746
C	1.926090	-0.052333	1.723485
C	2.456768	-2.034855	0.237661
C	3.861421	-2.206673	0.593356
C	5.705613	-3.653751	0.274605
C	6.598901	-2.803243	-0.501839
C	7.340836	-2.131687	-1.165564
H	-2.488171	1.779541	0.080878
H	-4.049652	0.126947	-1.946545
H	-4.604781	0.567332	-0.350448
H	-4.088719	2.453877	-2.696199
H	-5.632458	1.976010	-2.056085
H	-5.054127	4.243055	-1.347364
H	-3.530649	3.713020	-0.679857
H	-4.709135	2.412761	1.060483
H	-2.158953	-1.099220	-0.869250
H	-2.816662	-0.583289	0.677890
H	-1.885211	2.418985	-2.258971
H	-0.572788	1.547379	-1.488293
H	-1.608402	0.722811	-2.650561
H	-5.529321	4.361103	2.351439
H	-5.618576	5.321061	0.876710
H	-4.055661	4.775195	1.480273
H	-6.828348	1.861567	-0.115360
H	-7.163510	2.709830	1.385456
H	-7.265998	3.567846	-0.150089
H	-0.571745	0.491041	1.237754
H	0.057073	-1.865658	-0.607720
H	1.156448	-0.024520	2.494932
H	1.938661	0.934808	1.256813
H	2.881896	-0.206044	2.208487
H	2.078760	-2.748024	-0.485515
H	5.823481	-4.690768	-0.037894
H	5.955884	-3.599644	1.336000
H	8.009625	-1.527887	-1.737871

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	1.423724
O1	C17	1.346479
O2	C17	1.211308
C3	C4	1.529921
C3	H21	1.096560
C3	C8	1.536006
C3	C9	1.523505
C4	H23	1.094985
C4	H22	1.095711
C4	C5	1.526874
C5	H24	1.093463
C5	H25	1.093576
C5	C6	1.526878
C6	C7	1.529816
C6	H26	1.096057
C6	H27	1.095332
C7	C10	1.524417
C7	C11	1.524228
C7	H28	1.096112
C8	H30	1.096117
C8	H29	1.094384
C8	C12	1.489704
C9	H31	1.090568
C9	H33	1.093279
C9	H32	1.091249
C10	H34	1.091675
C10	H36	1.091865
C10	H35	1.092989
C11	H39	1.093198
C11	H38	1.091631
C11	H37	1.091036
C12	C13	1.337729
C12	H40	1.086606
C13	C14	1.459667
C13	H41	1.086394
C14	C15	1.494782
C14	C16	1.352338
C15	H43	1.091965
C15	H44	1.082783
C15	H42	1.090070
C16	C17	1.459140
C16	H45	1.083736
C18	H46	1.089474
C18	H47	1.091844
C18	C19	1.457461
C19	C20	1.200827
C20	H48	1.067421

Solvation input


CPCM Dielectric	-0.02689499Eh
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	-853.23359500	Eh
Nuclear Repulsion	1431.18035019	Eh
Electronic Energy	-2284.41394519	Eh
One Electron Energy	-3996.70520659	Eh
Two Electron Energy	1712.29126140	Eh
Potential Energy	-1702.38525969	Eh
Kinetic Energy	849.15166469	Eh
Virial Ratio	2.00480707
Dispersion correction	-0.019615444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.99787	47.51813	-1.47974
y	27.86516	-27.98030	-0.11515
z	-2.61292	2.36075	-0.25217
μ [Debye]			3.82663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.233595	Eh
Final Single Point Energy	-853.25321044
CPCM Dielectric	-0.02689499	Eh
Nuclear Repulsion	1431.18035019	Eh
Dispersion correction	-0.019615444	Eh

Report data

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