Hydroprene_CONF214_water

Title:	Hydroprene_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350648
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_CONF214_water
O	4.329313	-2.162698	1.282533
O	3.893716	-2.462406	-0.885601
C	-3.473851	-0.184886	0.098820
C	-2.658706	1.099402	0.250180
C	-3.201376	2.291455	-0.529146
C	-2.302630	3.516170	-0.407015
C	-2.819627	4.768588	-1.116231
C	-2.736879	-1.381887	0.720997
C	-4.863057	-0.056760	0.712029
C	-1.936139	5.966411	-0.787143
C	-2.910480	4.576238	-2.626006
C	-1.458801	-1.693487	0.022904
C	-0.254701	-1.715733	0.604617
C	1.003654	-1.996429	-0.081654
C	0.941467	-2.253890	-1.553225
C	2.122697	-1.992755	0.676326
C	3.499277	-2.231590	0.240134
C	5.729225	-2.372707	1.045591
C	6.444209	-2.254291	2.367607
H	-3.590639	-0.390084	-0.972777
H	-1.631758	0.914350	-0.081553
H	-2.589009	1.353376	1.314847
H	-4.205533	2.551085	-0.179740
H	-3.308265	2.004895	-1.579989
H	-2.167514	3.745253	0.655822
H	-1.304291	3.276478	-0.792724
H	-3.827607	4.977483	-0.737868
H	-3.390864	-2.258566	0.654355
H	-2.559069	-1.198522	1.785037
H	-5.444859	0.738583	0.245219
H	-5.430621	-0.982093	0.598168
H	-4.800530	0.163434	1.780601
H	-1.886505	6.143902	0.288895
H	-2.308622	6.879655	-1.254955
H	-0.914522	5.809177	-1.142415
H	-3.603754	3.780992	-2.902345
H	-3.252362	5.488044	-3.119405
H	-1.933333	4.322715	-3.045660
H	-1.549482	-1.898596	-1.040329
H	-0.183850	-1.504169	1.667981
H	1.908523	-2.452920	-1.996188
H	0.501642	-1.396064	-2.064854
H	0.291037	-3.105917	-1.757809
H	2.010181	-1.790759	1.735336
H	6.099465	-1.628408	0.337454
H	5.885887	-3.361058	0.608664
H	7.510673	-2.413073	2.210017
H	6.317340	-1.265535	2.808683
H	6.099092	-3.001728	3.082094

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	1.435270
O1	C17	1.334279
O2	C17	1.214964
C3	C4	1.528649
C3	H20	1.097299
C3	C8	1.537219
C3	C9	1.523921
C4	C5	1.524083
C4	H22	1.096757
C4	H21	1.094949
C5	C6	1.524004
C5	H23	1.094451
C5	H24	1.094446
C6	C7	1.529321
C6	H25	1.095608
C6	H26	1.096770
C7	H27	1.096731
C7	C10	1.524346
C7	C11	1.524688
C8	H28	1.095766
C8	H29	1.094267
C8	C12	1.489266
C9	H32	1.092813
C9	H30	1.090402
C9	H31	1.091483
C10	H33	1.091707
C10	H34	1.091607
C10	H35	1.092997
C11	H38	1.093252
C11	H37	1.091657
C11	H36	1.090600
C12	C13	1.337438
C12	H39	1.086627
C13	H40	1.086518
C13	C14	1.460553
C14	C16	1.351593
C14	C15	1.495217
C15	H41	1.082140
C15	H43	1.091267
C15	H42	1.091364
C16	H44	1.083958
C16	C17	1.463652
C18	H46	1.091918
C18	C19	1.507631
C18	H45	1.092024
C19	H49	1.090073
C19	H47	1.089675
C19	H48	1.090084

Solvation input


CPCM Dielectric	-0.02075155Eh
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	-816.41688867	Eh
Nuclear Repulsion	1374.06409762	Eh
Electronic Energy	-2190.48098629	Eh
One Electron Energy	-3833.47629957	Eh
Two Electron Energy	1642.99531328	Eh
Potential Energy	-1628.87362210	Eh
Kinetic Energy	812.45673343	Eh
Virial Ratio	2.00487430
Dispersion correction	-0.018394608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.85913	20.79562	-1.06351
y	22.11337	-21.84862	0.26476
z	-2.61468	3.31510	0.70042
μ [Debye]			3.30604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41688867	Eh
Final Single Point Energy	-816.43528328
CPCM Dielectric	-0.02075155	Eh
Nuclear Repulsion	1374.06409762	Eh
Dispersion correction	-0.018394608	Eh

Report data

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