Hydroprene_CONF306_gas

Title:	Hydroprene_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351047
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_CONF306_gas
O	3.538602	-0.131656	0.470441
O	3.258261	-1.962107	-0.786716
C	-4.150542	-0.500963	-0.332595
C	-3.232371	0.484559	-1.062435
C	-2.584665	1.560432	-0.185950
C	-1.239776	2.018446	-0.741349
C	-0.481406	3.010193	0.140456
C	-3.411352	-1.305437	0.758104
C	-5.373998	0.183932	0.264181
C	0.946576	3.187530	-0.366188
C	-1.190750	4.357501	0.231347
C	-2.114774	-1.863660	0.276373
C	-0.923572	-1.397305	0.658995
C	0.369642	-1.779645	0.100565
C	0.407605	-2.942445	-0.839973
C	1.423460	-1.012703	0.442580
C	2.806400	-1.130658	-0.040053
C	4.923108	-0.078445	0.133940
C	5.756896	-1.010769	0.989149
H	-4.500086	-1.218959	-1.083732
H	-3.801067	0.963175	-1.865381
H	-2.443661	-0.084301	-1.562737
H	-2.421644	1.181465	0.827519
H	-3.265400	2.408285	-0.074619
H	-0.614337	1.130268	-0.884495
H	-1.376358	2.452993	-1.738913
H	-0.428402	2.584760	1.151093
H	-4.069420	-2.113515	1.092864
H	-3.237528	-0.673912	1.633548
H	-5.089324	0.914038	1.024141
H	-5.944663	0.710687	-0.501907
H	-6.043696	-0.535717	0.737846
H	0.952964	3.580554	-1.385462
H	1.490362	2.241129	-0.372800
H	1.507547	3.885401	0.257545
H	-1.282903	4.814237	-0.757062
H	-2.194664	4.268738	0.647442
H	-0.638208	5.053803	0.864019
H	-2.173921	-2.637968	-0.483373
H	-0.898727	-0.607941	1.405436
H	1.415147	-3.215818	-1.126729
H	-0.150721	-2.706278	-1.748479
H	-0.076469	-3.807792	-0.385114
H	1.251752	-0.191583	1.129193
H	5.210591	0.958371	0.308377
H	5.067146	-0.294456	-0.926262
H	5.521475	-2.054878	0.791396
H	6.814407	-0.860416	0.769110
H	5.606581	-0.813556	2.050430

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	1.425805
O1	C17	1.339675
O2	C17	1.205401
C3	C4	1.531978
C3	C9	1.523833
C3	H20	1.096315
C3	C8	1.543763
C4	C5	1.531421
C4	H21	1.094171
C4	H22	1.093603
C5	H23	1.094217
C5	H24	1.093000
C5	C6	1.525441
C6	H26	1.096640
C6	C7	1.528485
C6	H25	1.095685
C7	H27	1.097811
C7	C10	1.525539
C7	C11	1.525342
C8	H29	1.093362
C8	H28	1.094581
C8	C12	1.491574
C9	H32	1.091214
C9	H30	1.091620
C9	H31	1.090880
C10	H33	1.092441
C10	H34	1.091523
C10	H35	1.091217
C11	H38	1.091060
C11	H37	1.090347
C11	H36	1.092727
C12	C13	1.335234
C12	H39	1.086400
C13	H40	1.086686
C13	C14	1.459599
C14	C16	1.347482
C14	C15	1.496047
C15	H41	1.082637
C15	H42	1.092193
C15	H43	1.090894
C16	C17	1.469480
C16	H44	1.084048
C18	H46	1.091529
C18	H45	1.089983
C18	C19	1.515194
C19	H49	1.089865
C19	H48	1.090574
C19	H47	1.088436

Total SCF energy

	Value	Units
Total Energy	-816.40960047	Eh
Nuclear Repulsion	1487.25328759	Eh
Electronic Energy	-2303.66288806	Eh
One Electron Energy	-4059.57648920	Eh
Two Electron Energy	1755.91360114	Eh
Potential Energy	-1628.89524939	Eh
Kinetic Energy	812.48564891	Eh
Virial Ratio	2.00482956
Dispersion correction	-0.022912193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.29941	13.74253	-0.55688
y	13.99865	-13.71486	0.28379
z	-0.18435	0.43025	0.24591
μ [Debye]			1.70722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.40960047	Eh
Final Single Point Energy	-816.43251267
Nuclear Repulsion	1487.25328759	Eh
Dispersion correction	-0.022912193	Eh

Report data

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