Hydroprene_CONF278_water

Title:	Hydroprene_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350626
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_CONF278_water
O	3.840269	-0.821883	0.638980
O	3.310011	-2.417707	-0.827960
C	-4.131402	-0.472609	-0.102361
C	-3.350099	0.541706	-0.942355
C	-2.662180	1.658222	-0.163279
C	-1.780583	2.517304	-1.061649
C	-1.024020	3.636340	-0.345106
C	-3.247894	-1.182766	0.939025
C	-5.340986	0.151471	0.581294
C	-0.000844	3.090147	0.645816
C	-0.340668	4.546863	-1.359107
C	-2.015064	-1.765711	0.340148
C	-0.775287	-1.381753	0.663771
C	0.452429	-1.879708	0.051516
C	0.318776	-2.945714	-0.987646
C	1.607362	-1.314494	0.468073
C	2.964582	-1.603820	0.004956
C	5.230844	-0.966172	0.315293
C	6.008438	-0.011568	1.185269
H	-4.497742	-1.239896	-0.793732
H	-4.030986	0.982490	-1.678044
H	-2.593179	0.007413	-1.526492
H	-2.057039	1.227740	0.638019
H	-3.406466	2.293669	0.327159
H	-1.053208	1.874406	-1.572595
H	-2.401768	2.955591	-1.850541
H	-1.753313	4.236573	0.212302
H	-3.840535	-1.982649	1.395291
H	-2.982495	-0.492269	1.743723
H	-5.045254	0.903401	1.315325
H	-5.997522	0.636712	-0.143296
H	-5.930721	-0.602303	1.106284
H	0.731604	2.456200	0.138478
H	-0.461295	2.492725	1.433799
H	0.547076	3.898978	1.132869
H	0.396705	3.994177	-1.946899
H	-1.059382	4.980210	-2.057281
H	0.182024	5.370966	-0.869888
H	-2.169109	-2.520682	-0.425837
H	-0.651728	-0.617271	1.426235
H	1.268384	-3.303010	-1.364159
H	-0.263042	-2.571452	-1.832175
H	-0.230634	-3.797532	-0.584141
H	1.542897	-0.545567	1.229584
H	5.388413	-0.743585	-0.742218
H	5.547692	-1.995906	0.493205
H	5.720471	1.024552	1.007029
H	5.877383	-0.233085	2.244505
H	7.069428	-0.105498	0.955228

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	1.334256
O1	C18	1.435023
O2	C17	1.214694
C3	C9	1.523139
C3	C4	1.531293
C3	H20	1.095869
C3	C8	1.539284
C4	H22	1.095268
C4	H21	1.095051
C4	C5	1.525385
C5	H23	1.092515
C5	H24	1.094662
C5	C6	1.523911
C6	C7	1.529073
C6	H25	1.097022
C6	H26	1.095590
C7	H27	1.096746
C7	C11	1.524539
C7	C10	1.525497
C8	H29	1.093052
C8	H28	1.095087
C8	C12	1.489412
C9	H31	1.091572
C9	H32	1.091594
C9	H30	1.091631
C10	H33	1.093508
C10	H35	1.091625
C10	H34	1.090800
C11	H38	1.091645
C11	H36	1.093014
C11	H37	1.091690
C12	H39	1.086482
C12	C13	1.337611
C13	H40	1.086762
C13	C14	1.459487
C14	C16	1.351613
C14	C15	1.494687
C15	H41	1.082210
C15	H42	1.091702
C15	H43	1.090991
C16	H44	1.084114
C16	C17	1.462954
C18	H46	1.091970
C18	H45	1.092109
C18	C19	1.507574
C19	H49	1.089698
C19	H47	1.090064
C19	H48	1.090058

Solvation input


CPCM Dielectric	-0.02088915Eh
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	-816.41535766	Eh
Nuclear Repulsion	1450.77830778	Eh
Electronic Energy	-2267.19366545	Eh
One Electron Energy	-3986.92485874	Eh
Two Electron Energy	1719.73119329	Eh
Potential Energy	-1628.87891175	Eh
Kinetic Energy	812.46355408	Eh
Virial Ratio	2.00486398
Dispersion correction	-0.020842220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.15328	14.10404	-1.04924
y	17.56318	-16.97344	0.58974
z	-0.46903	1.02677	0.55773
μ [Debye]			3.37186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41535766	Eh
Final Single Point Energy	-816.43619988
CPCM Dielectric	-0.02088915	Eh
Nuclear Repulsion	1450.77830778	Eh
Dispersion correction	-0.020842220	Eh

Report data

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