Hydroprene_CONF85_water

Title:	Hydroprene_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350504
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_CONF85_water
O	5.256476	-2.479600	1.253050
O	3.873761	-4.085358	0.539161
C	-1.825997	1.121863	-0.359748
C	-2.545186	2.410728	-0.760044
C	-3.957977	2.546708	-0.203081
C	-4.665976	3.795313	-0.715255
C	-6.051806	4.039125	-0.115681
C	-0.490311	1.009069	-1.112732
C	-1.610171	1.031940	1.145952
C	-6.587182	5.397510	-0.554077
C	-7.040502	2.937685	-0.482104
C	0.168217	-0.312770	-0.917207
C	1.381723	-0.490464	-0.383192
C	2.026202	-1.784314	-0.170141
C	1.265332	-3.006379	-0.574096
C	3.258660	-1.764136	0.384682
C	4.114151	-2.906970	0.708198
C	6.252602	-3.447935	1.612628
C	7.082700	-3.880347	0.425267
H	-2.453462	0.276608	-0.669065
H	-2.594451	2.459271	-1.853363
H	-1.942745	3.270920	-0.445042
H	-3.932389	2.579844	0.890396
H	-4.530214	1.652129	-0.468021
H	-4.035432	4.666002	-0.503300
H	-4.753466	3.745386	-1.807386
H	-5.947584	4.053619	0.976011
H	0.178091	1.819297	-0.806079
H	-0.686250	1.144812	-2.182275
H	-2.553733	1.041972	1.691987
H	-1.088977	0.115108	1.425664
H	-1.011369	1.873466	1.504374
H	-6.705742	5.440442	-1.639727
H	-5.913038	6.205937	-0.264603
H	-7.561837	5.606769	-0.109197
H	-8.027681	3.140340	-0.062255
H	-7.154266	2.861638	-1.566731
H	-6.728935	1.959567	-0.113780
H	-0.415754	-1.173705	-1.230749
H	1.948456	0.382962	-0.072787
H	1.017901	-2.960693	-1.635975
H	0.317349	-3.051145	-0.035145
H	1.802053	-3.928062	-0.391177
H	3.682730	-0.796589	0.627212
H	5.791023	-4.303271	2.107947
H	6.875923	-2.939079	2.346171
H	7.865678	-4.557765	0.767387
H	6.492756	-4.408077	-0.323152
H	7.566356	-3.027869	-0.051699

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	1.335820
O1	C18	1.435004
O2	C17	1.214479
C3	C4	1.529262
C3	H20	1.097199
C3	C9	1.523745
C3	C8	1.537454
C4	C5	1.524689
C4	H21	1.095504
C4	H22	1.096399
C5	H23	1.094278
C5	H24	1.094495
C5	C6	1.524008
C6	H26	1.096767
C6	H25	1.095724
C6	C7	1.529529
C7	C11	1.524781
C7	H27	1.096751
C7	C10	1.524476
C8	H29	1.095783
C8	H28	1.094197
C8	C12	1.489680
C9	H32	1.093250
C9	H30	1.090213
C9	H31	1.091083
C10	H33	1.092948
C10	H35	1.091632
C10	H34	1.091705
C11	H36	1.091726
C11	H37	1.093225
C11	H38	1.090620
C12	C13	1.337664
C12	H39	1.086526
C13	H40	1.086467
C13	C14	1.461093
C14	C16	1.351735
C14	C15	1.495174
C15	H43	1.082141
C15	H41	1.091282
C15	H42	1.091395
C16	C17	1.463761
C16	H44	1.083883
C18	C19	1.511909
C18	H46	1.088829
C18	H45	1.090869
C19	H47	1.090411
C19	H49	1.090018
C19	H48	1.089341

Solvation input


CPCM Dielectric	-0.02016107Eh
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	-816.41605085	Eh
Nuclear Repulsion	1340.75032853	Eh
Electronic Energy	-2157.16637938	Eh
One Electron Energy	-3766.83499906	Eh
Two Electron Energy	1609.66861968	Eh
Potential Energy	-1628.86721447	Eh
Kinetic Energy	812.45116363	Eh
Virial Ratio	2.00488015
Dispersion correction	-0.018463712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.28315	31.81861	-0.46453
y	21.75527	-20.63879	1.11648
z	-3.61416	3.48150	-0.13266
μ [Debye]			3.09214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41605085	Eh
Final Single Point Energy	-816.43451456
CPCM Dielectric	-0.02016107	Eh
Nuclear Repulsion	1340.75032853	Eh
Dispersion correction	-0.018463712	Eh

Report data

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