Hydroprene_CONF739_gas

Title:	Hydroprene_CONF739_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350952
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_CONF739_gas
O	4.025958	-2.385161	-0.268682
O	3.751013	-0.587129	1.025011
C	-3.733894	-0.623988	-0.693202
C	-3.783387	0.830406	-0.201375
C	-2.582431	1.674283	-0.622577
C	-2.543901	3.034447	0.061600
C	-1.296132	3.866715	-0.238330
C	-3.039125	-1.569237	0.306443
C	-5.132786	-1.152420	-0.991666
C	-1.177798	4.222907	-1.716516
C	-1.282660	5.130059	0.615724
C	-1.690908	-1.113952	0.753975
C	-0.535367	-1.640622	0.340745
C	0.792455	-1.160243	0.714683
C	0.867509	0.008099	1.647500
C	1.851405	-1.800611	0.181639
C	3.274711	-1.491347	0.385570
C	5.440873	-2.238929	-0.178185
C	6.071345	-3.361909	-0.967528
H	-3.154607	-0.650042	-1.623614
H	-3.890318	0.845080	0.890209
H	-4.689067	1.312098	-0.583149
H	-2.610901	1.794630	-1.709353
H	-1.651262	1.140272	-0.413285
H	-3.436088	3.611966	-0.209509
H	-2.607403	2.881788	1.145147
H	-0.420080	3.264994	0.035667
H	-2.964150	-2.563072	-0.143008
H	-3.689022	-1.671988	1.183162
H	-5.767412	-1.107484	-0.103644
H	-5.617175	-0.563922	-1.771775
H	-5.110079	-2.190586	-1.327259
H	-2.052832	4.784665	-2.052916
H	-1.087570	3.340003	-2.349310
H	-0.299514	4.843032	-1.901417
H	-0.380076	5.718399	0.444293
H	-2.139254	5.767664	0.384942
H	-1.325118	4.894224	1.680332
H	-1.675602	-0.278194	1.446454
H	-0.564771	-2.481073	-0.347432
H	1.885657	0.294263	1.878508
H	0.352002	-0.224235	2.581297
H	0.359724	0.871442	1.211013
H	1.659878	-2.641315	-0.475004
H	5.755306	-2.273065	0.867916
H	5.743258	-1.265550	-0.572623
H	5.778685	-3.327184	-2.016599
H	7.156909	-3.277840	-0.920721
H	5.794381	-4.336774	-0.567131

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	1.338402
O1	C18	1.425327
O2	C17	1.205553
C3	C4	1.536101
C3	H20	1.096321
C3	C9	1.524867
C3	C8	1.541262
C4	H21	1.096907
C4	C5	1.527035
C4	H22	1.094548
C5	H24	1.093639
C5	H23	1.093790
C5	C6	1.523033
C6	C7	1.529561
C6	H25	1.096825
C6	H26	1.096089
C7	C11	1.525001
C7	H27	1.097547
C7	C10	1.525093
C8	H28	1.093314
C8	C12	1.491730
C8	H29	1.096157
C9	H31	1.090657
C9	H32	1.091296
C9	H30	1.092407
C10	H34	1.089995
C10	H35	1.090929
C10	H33	1.092896
C11	H36	1.090958
C11	H37	1.092499
C11	H38	1.091243
C12	H39	1.085474
C12	C13	1.335446
C13	H40	1.086651
C13	C14	1.460721
C14	C15	1.496931
C14	C16	1.347435
C15	H41	1.082534
C15	H43	1.092578
C15	H42	1.091652
C16	C17	1.470725
C16	H44	1.083811
C18	H46	1.092925
C18	H45	1.092868
C18	C19	1.510510
C19	H49	1.089674
C19	H48	1.089820
C19	H47	1.089681

Total SCF energy

	Value	Units
Total Energy	-816.41097441	Eh
Nuclear Repulsion	1419.74175261	Eh
Electronic Energy	-2236.15272702	Eh
One Electron Energy	-3924.45428763	Eh
Two Electron Energy	1688.30156061	Eh
Potential Energy	-1628.88935055	Eh
Kinetic Energy	812.47837614	Eh
Virial Ratio	2.00484025
Dispersion correction	-0.019945392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.41552	18.84959	-0.56593
y	15.39629	-15.74556	-0.34927
z	-4.94409	4.58375	-0.36034
μ [Debye]			1.92257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41097441	Eh
Final Single Point Energy	-816.4309198
Nuclear Repulsion	1419.74175261	Eh
Dispersion correction	-0.019945392	Eh

Report data

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