Hydroprene_CONF715_water

Title:	Hydroprene_CONF715_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350528
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_CONF715_water
O	3.886696	-1.003480	-0.311682
O	3.537454	-2.908292	0.808367
C	-3.231821	-0.229183	-0.679416
C	-2.823285	0.867782	0.308964
C	-2.390852	2.168253	-0.357263
C	-1.940007	3.220422	0.648216
C	-1.362982	4.493301	0.027355
C	-3.220029	-1.607773	-0.021635
C	-4.609671	0.046953	-1.272301
C	-2.394918	5.246581	-0.804373
C	-0.788912	5.401213	1.109210
C	-1.889865	-2.183011	0.342480
C	-0.692661	-1.695109	-0.001745
C	0.593469	-2.280109	0.369371
C	0.577596	-3.547404	1.162093
C	1.695274	-1.607482	-0.032797
C	3.097488	-1.944225	0.214950
C	5.309209	-1.141918	-0.187455
C	5.889643	-2.065961	-1.233301
H	-2.511464	-0.235718	-1.506254
H	-2.001927	0.515333	0.939431
H	-3.661237	1.059901	0.989443
H	-3.205865	2.560682	-0.971298
H	-1.565603	1.954688	-1.046534
H	-2.779161	3.489096	1.301190
H	-1.180958	2.775026	1.301025
H	-0.541615	4.197700	-0.636666
H	-3.716117	-2.335157	-0.676724
H	-3.841561	-1.586852	0.881799
H	-5.381290	0.014293	-0.499175
H	-4.658937	1.029300	-1.743620
H	-4.871244	-0.691992	-2.031689
H	-3.251553	5.539296	-0.191542
H	-2.773196	4.650011	-1.635430
H	-1.969147	6.157527	-1.229414
H	-1.569460	5.730740	1.799571
H	-0.024550	4.889363	1.697123
H	-0.330987	6.294869	0.681241
H	-1.941794	-3.093416	0.931814
H	-0.634651	-0.785032	-0.590373
H	0.056587	-3.390289	2.108242
H	1.565706	-3.931213	1.380498
H	0.023182	-4.319039	0.625533
H	1.543658	-0.697173	-0.601399
H	5.573793	-1.465849	0.820020
H	5.693785	-0.131952	-0.320381
H	5.637466	-1.733325	-2.240259
H	6.976445	-2.060540	-1.145201
H	5.552875	-3.094754	-1.112513

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	1.434622
O1	C17	1.336111
O2	C17	1.214553
C3	C8	1.527523
C3	H20	1.096639
C3	C9	1.525200
C3	C4	1.532034
C4	H21	1.093772
C4	C5	1.523838
C4	H22	1.096415
C5	C6	1.523584
C5	H24	1.096239
C5	H23	1.093291
C6	C7	1.529264
C6	H25	1.096695
C6	H26	1.095761
C7	C11	1.524556
C7	H27	1.096790
C7	C10	1.524498
C8	H29	1.096783
C8	C12	1.494261
C8	H28	1.097421
C9	H31	1.090676
C9	H30	1.092788
C9	H32	1.091389
C10	H35	1.091679
C10	H34	1.090709
C10	H33	1.093191
C11	H38	1.091547
C11	H37	1.091733
C11	H36	1.092905
C12	H39	1.085748
C12	C13	1.337848
C13	C14	1.460850
C13	H40	1.085398
C14	C16	1.352087
C14	C15	1.494890
C15	H42	1.082299
C15	H41	1.091482
C15	H43	1.091188
C16	H44	1.083955
C16	C17	1.463208
C18	H45	1.090845
C18	H46	1.088852
C18	C19	1.511474
C19	H47	1.090048
C19	H48	1.090380
C19	H49	1.089228

Solvation input


CPCM Dielectric	-0.02041939Eh
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	-816.41361337	Eh
Nuclear Repulsion	1406.26512985	Eh
Electronic Energy	-2222.67874322	Eh
One Electron Energy	-3897.91771615	Eh
Two Electron Energy	1675.23897293	Eh
Potential Energy	-1628.86438180	Eh
Kinetic Energy	812.45076843	Eh
Virial Ratio	2.00487764
Dispersion correction	-0.019147403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.51419	17.49034	-1.02385
y	20.28644	-19.72827	0.55817
z	-2.57840	2.12421	-0.45419
μ [Debye]			3.18091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41361337	Eh
Final Single Point Energy	-816.43276077
CPCM Dielectric	-0.02041939	Eh
Nuclear Repulsion	1406.26512985	Eh
Dispersion correction	-0.019147403	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License