Hydroprene_CONF634_water

Title:	Hydroprene_CONF634_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350538
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_CONF634_water
O	4.529525	-2.142064	1.287240
O	3.873970	-3.456473	-0.400088
C	-2.708101	0.417520	-0.112326
C	-3.830808	1.213034	0.557345
C	-4.134821	2.575539	-0.060737
C	-2.948762	3.532803	-0.029914
C	-3.275345	4.973691	-0.423466
C	-2.418569	-0.844268	0.719103
C	-3.039052	0.078497	-1.559899
C	-2.051380	5.861928	-0.230603
C	-3.783588	5.077339	-1.857150
C	-1.281014	-1.649784	0.186620
C	-0.043189	-1.595291	0.690526
C	1.114416	-2.322141	0.176289
C	0.888843	-3.253589	-0.970705
C	2.295854	-2.079709	0.785730
C	3.606374	-2.645960	0.463759
C	5.897378	-2.540311	1.119803
C	6.587286	-1.764967	0.020587
H	-1.793806	1.021012	-0.101467
H	-3.573825	1.360425	1.612087
H	-4.741399	0.603624	0.549356
H	-4.966607	3.022981	0.493264
H	-4.495166	2.449663	-1.085072
H	-2.526199	3.533238	0.981504
H	-2.152916	3.164936	-0.687484
H	-4.065963	5.334972	0.245439
H	-3.322068	-1.462639	0.747377
H	-2.203716	-0.541673	1.747345
H	-2.230653	-0.470383	-2.045275
H	-3.940811	-0.536192	-1.622167
H	-3.211564	0.976720	-2.154320
H	-1.694754	5.834052	0.800855
H	-2.268674	6.903135	-0.476282
H	-1.228115	5.537717	-0.872190
H	-4.708790	4.520651	-2.011192
H	-3.982446	6.115471	-2.130050
H	-3.043634	4.688561	-2.561824
H	-1.488624	-2.282706	-0.670016
H	0.139950	-0.951453	1.546604
H	0.147437	-4.006818	-0.699065
H	1.786146	-3.764249	-1.295519
H	0.480281	-2.707772	-1.823063
H	2.298245	-1.372796	1.607309
H	5.962782	-3.615730	0.949371
H	6.362859	-2.329788	2.081300
H	7.640576	-2.045867	-0.003671
H	6.166689	-1.973418	-0.962394
H	6.534885	-0.690973	0.199710

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	1.434454
O1	C17	1.335754
O2	C17	1.214401
C3	C9	1.523133
C3	C8	1.538575
C3	C4	1.530285
C3	H20	1.095562
C4	C5	1.526718
C4	H22	1.095728
C4	H21	1.095557
C5	H23	1.094984
C5	C6	1.524480
C5	H24	1.093140
C6	C7	1.528953
C6	H25	1.096141
C6	H26	1.095945
C7	C10	1.524550
C7	H27	1.096829
C7	C11	1.524632
C8	H28	1.095213
C8	H29	1.093164
C8	C12	1.492121
C9	H30	1.091040
C9	H32	1.090826
C9	H31	1.093110
C10	H35	1.092937
C10	H33	1.091726
C10	H34	1.091644
C11	H38	1.093273
C11	H37	1.091667
C11	H36	1.090701
C12	C13	1.337573
C12	H39	1.085135
C13	H40	1.086709
C13	C14	1.460411
C14	C16	1.351291
C14	C15	1.494682
C15	H42	1.082326
C15	H43	1.091491
C15	H41	1.091249
C16	H44	1.083847
C16	C17	1.463478
C18	H46	1.088792
C18	H45	1.090803
C18	C19	1.511756
C19	H48	1.089314
C19	H47	1.090373
C19	H49	1.090089

Solvation input


CPCM Dielectric	-0.02012036Eh
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	-816.41394515	Eh
Nuclear Repulsion	1374.55745370	Eh
Electronic Energy	-2190.97139885	Eh
One Electron Energy	-3834.42320407	Eh
Two Electron Energy	1643.45180522	Eh
Potential Energy	-1628.87309291	Eh
Kinetic Energy	812.45914776	Eh
Virial Ratio	2.00486769
Dispersion correction	-0.019131393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.56159	21.67225	-0.88933
y	24.87771	-24.03705	0.84066
z	-7.17385	7.63839	0.46454
μ [Debye]			3.32716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41394515	Eh
Final Single Point Energy	-816.43307654
CPCM Dielectric	-0.02012036	Eh
Nuclear Repulsion	1374.5574537	Eh
Dispersion correction	-0.019131393	Eh

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