Hydroprene_CONF217_water

Title:	Hydroprene_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350647
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_CONF217_water
O	4.294867	-2.095101	1.267012
O	3.849963	-2.526313	-0.876736
C	-3.490350	-0.191192	0.092862
C	-2.654820	1.077831	0.260867
C	-3.163668	2.283370	-0.520638
C	-2.240900	3.488234	-0.380428
C	-2.718539	4.755117	-1.091464
C	-2.777681	-1.404876	0.711905
C	-4.881589	-0.045677	0.697418
C	-1.810983	5.930269	-0.746138
C	-2.794711	4.571343	-2.603160
C	-1.502515	-1.732963	0.016133
C	-0.297325	-1.743215	0.595865
C	0.960601	-2.036439	-0.085540
C	0.896298	-2.336642	-1.548902
C	2.081404	-1.999042	0.668826
C	3.458832	-2.239680	0.237041
C	5.696807	-2.289146	1.026893
C	6.426137	-2.051660	2.324721
H	-3.602528	-0.385859	-0.981161
H	-1.626725	0.876239	-0.056937
H	-2.595951	1.325908	1.327540
H	-4.167152	2.562402	-0.184333
H	-3.261624	2.003168	-1.574052
H	-2.115421	3.709695	0.685193
H	-1.242787	3.227873	-0.753157
H	-3.726079	4.986495	-0.725297
H	-3.446786	-2.269492	0.639812
H	-2.599815	-1.228119	1.777047
H	-4.822608	0.159397	1.769177
H	-5.444628	0.766735	0.236962
H	-5.465564	-0.958591	0.567536
H	-0.789048	5.749466	-1.088956
H	-1.770895	6.102563	0.331143
H	-2.155157	6.853935	-1.215181
H	-1.817948	4.299149	-3.011874
H	-3.500991	3.792107	-2.891888
H	-3.111112	5.492258	-3.096691
H	-1.596383	-1.962442	-1.041811
H	-0.225243	-1.510190	1.654665
H	0.451038	-1.496062	-2.083947
H	0.249480	-3.197271	-1.727183
H	1.863280	-2.543360	-1.988469
H	1.970018	-1.761253	1.720494
H	6.040343	-1.593851	0.258157
H	5.871531	-3.304393	0.664788
H	6.285297	-1.033176	2.686798
H	6.105916	-2.745745	3.101777
H	7.493350	-2.202252	2.164026

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	1.435530
O1	C17	1.334428
O2	C17	1.214760
C3	C4	1.528645
C3	H20	1.097271
C3	C8	1.537576
C3	C9	1.523879
C4	C5	1.524139
C4	H22	1.096722
C4	H21	1.094814
C5	C6	1.524092
C5	H23	1.094504
C5	H24	1.094436
C6	C7	1.529282
C6	H25	1.095599
C6	H26	1.096788
C7	H27	1.096700
C7	C10	1.524431
C7	C11	1.524729
C8	H28	1.095655
C8	H29	1.094261
C8	C12	1.489224
C9	H30	1.092795
C9	H31	1.090434
C9	H32	1.091471
C10	H34	1.091708
C10	H35	1.091612
C10	H33	1.092962
C11	H36	1.093253
C11	H38	1.091681
C11	H37	1.090598
C12	C13	1.337414
C12	H39	1.086608
C13	H40	1.086533
C13	C14	1.460367
C14	C16	1.351542
C14	C15	1.495221
C15	H43	1.082130
C15	H42	1.091256
C15	H41	1.091377
C16	H44	1.083954
C16	C17	1.463439
C18	H46	1.091959
C18	C19	1.507541
C18	H45	1.091974
C19	H48	1.090005
C19	H49	1.089699
C19	H47	1.090067

Solvation input


CPCM Dielectric	-0.02068047Eh
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	-816.41679177	Eh
Nuclear Repulsion	1376.05920122	Eh
Electronic Energy	-2192.47599299	Eh
One Electron Energy	-3837.46672442	Eh
Two Electron Energy	1644.99073143	Eh
Potential Energy	-1628.87509161	Eh
Kinetic Energy	812.45829984	Eh
Virial Ratio	2.00487224
Dispersion correction	-0.018416448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.38773	20.33313	-1.05459
y	22.34589	-22.02271	0.32318
z	-2.57614	3.25832	0.68218
μ [Debye]			3.29648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41679177	Eh
Final Single Point Energy	-816.43520822
CPCM Dielectric	-0.02068047	Eh
Nuclear Repulsion	1376.05920122	Eh
Dispersion correction	-0.018416448	Eh

Report data

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