Hydroprene_CONF512_water

Title:	Hydroprene_CONF512_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350554
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_CONF512_water
O	5.035252	-2.176885	0.914573
O	3.866307	-3.916289	0.131894
C	-2.566660	0.409329	0.106031
C	-3.572907	1.538665	-0.132599
C	-3.099919	2.938598	0.243779
C	-4.195805	3.995733	0.125654
C	-4.815270	4.164995	-1.263283
C	-1.301469	0.587608	-0.748767
C	-2.219607	0.237957	1.580465
C	-5.915870	5.218365	-1.217528
C	-3.772093	4.527295	-2.313067
C	-0.448967	-0.633732	-0.743924
C	0.809205	-0.677906	-0.293457
C	1.648398	-1.872405	-0.251135
C	1.052889	-3.152017	-0.743112
C	2.897832	-1.714635	0.238954
C	3.934589	-2.734504	0.403656
C	6.179743	-3.004130	1.166888
C	6.072132	-3.748055	2.478664
H	-3.053150	-0.514693	-0.227749
H	-4.485862	1.311328	0.429327
H	-3.858823	1.521712	-1.188884
H	-2.240896	3.224388	-0.370100
H	-2.739913	2.941058	1.276368
H	-4.993115	3.754826	0.837535
H	-3.790272	4.963148	0.443406
H	-5.278021	3.216755	-1.558285
H	-0.724651	1.449654	-0.403518
H	-1.607670	0.799575	-1.779737
H	-1.650962	1.086156	1.966792
H	-3.122085	0.140678	2.186951
H	-1.617494	-0.656421	1.748002
H	-6.401290	5.332758	-2.188614
H	-5.514214	6.194585	-0.934004
H	-6.689163	4.956851	-0.492473
H	-4.233148	4.676076	-3.291358
H	-3.256728	5.454506	-2.048619
H	-3.013610	3.751191	-2.428369
H	-0.922383	-1.536461	-1.120223
H	1.260266	0.236332	0.082083
H	1.733423	-3.991876	-0.689246
H	0.729404	-3.041887	-1.779602
H	0.161244	-3.397110	-0.163488
H	3.187584	-0.719962	0.557607
H	7.017591	-2.309285	1.193235
H	6.345018	-3.688957	0.333964
H	5.918403	-3.062680	3.312204
H	5.265176	-4.479493	2.476906
H	7.004731	-4.283802	2.658258

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	1.335453
O1	C18	1.434523
O2	C17	1.214550
C3	H20	1.096311
C3	C4	1.531299
C3	C9	1.524392
C3	C8	1.537261
C4	C5	1.524858
C4	H22	1.094428
C4	H21	1.095869
C5	H24	1.093549
C5	H23	1.093821
C5	C6	1.527237
C6	H25	1.095680
C6	H26	1.096045
C6	C7	1.530207
C7	C10	1.524140
C7	C11	1.523655
C7	H27	1.095593
C8	H29	1.096170
C8	H28	1.093178
C8	C12	1.489448
C9	H32	1.091110
C9	H30	1.091809
C9	H31	1.091675
C10	H34	1.093032
C10	H35	1.091823
C10	H33	1.091662
C11	H38	1.091297
C11	H36	1.091678
C11	H37	1.093277
C12	C13	1.337112
C12	H39	1.086574
C13	H40	1.086424
C13	C14	1.460433
C14	C16	1.351356
C14	C15	1.494684
C15	H41	1.082308
C15	H42	1.091367
C15	H43	1.091359
C16	H44	1.083914
C16	C17	1.463600
C18	H45	1.088803
C18	C19	1.511873
C18	H46	1.090902
C19	H49	1.090422
C19	H47	1.090028
C19	H48	1.089120

Solvation input


CPCM Dielectric	-0.02031404Eh
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	-816.41376032	Eh
Nuclear Repulsion	1369.01146974	Eh
Electronic Energy	-2185.42523006	Eh
One Electron Energy	-3823.29754191	Eh
Two Electron Energy	1637.87231186	Eh
Potential Energy	-1628.87512766	Eh
Kinetic Energy	812.46136734	Eh
Virial Ratio	2.00486471
Dispersion correction	-0.019564594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.52075	27.82834	-0.69241
y	21.89473	-20.91023	0.98449
z	-0.99007	1.07010	0.08003
μ [Debye]			3.06606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41376032	Eh
Final Single Point Energy	-816.43332491
CPCM Dielectric	-0.02031404	Eh
Nuclear Repulsion	1369.01146974	Eh
Dispersion correction	-0.019564594	Eh

Report data

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