Allethrin_RR_CONF24_gas

Title:	Allethrin_RR_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453482
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF24_gas
O	-0.054180	-0.382397	0.068065
O	0.933837	0.474992	-1.754635
O	-4.189954	-2.441728	0.353050
C	2.765699	1.765208	0.474950
C	3.480911	0.679826	-0.254080
C	2.110076	0.399761	0.324262
C	3.201953	2.114843	1.877667
C	2.251121	2.951919	-0.302798
C	4.681222	0.007451	0.306009
C	0.966862	0.186913	-0.585974
C	4.990415	-1.277706	0.129252
C	-1.245266	-0.704303	-0.652968
C	6.232515	-1.871315	0.719839
C	4.139109	-2.225869	-0.658444
C	-1.864095	-1.976649	-0.101084
C	-2.305118	0.350839	-0.462048
C	-3.488128	-0.174032	-0.078926
C	-3.330189	-1.638497	0.096529
C	-1.981206	1.772495	-0.746093
C	-4.725345	0.560934	0.121983
C	-5.900572	0.057654	0.508874
C	-7.128348	0.881957	0.691784
H	3.474105	0.791024	-1.335919
H	2.078224	-0.191594	1.232375
H	3.545546	1.244891	2.436971
H	4.018202	2.840056	1.857256
H	2.377871	2.562485	2.435507
H	1.982098	2.702895	-1.326486
H	1.374630	3.388615	0.181287
H	3.020052	3.725605	-0.342212
H	5.364423	0.627662	0.879286
H	-1.008517	-0.797267	-1.716810
H	6.797408	-1.144717	1.302548
H	5.991031	-2.712900	1.373980
H	6.891139	-2.262221	-0.059622
H	3.301368	-1.738883	-1.152998
H	4.732323	-2.727406	-1.426950
H	3.738979	-3.013747	-0.014394
H	-1.428306	-2.231931	0.867420
H	-1.746579	-2.844346	-0.750137
H	-1.539516	1.876446	-1.738262
H	-1.241499	2.148300	-0.035180
H	-2.850819	2.422288	-0.686764
H	-4.674173	1.629464	-0.065987
H	-5.994755	-1.002275	0.705024
H	-7.500991	0.806084	1.715700
H	-6.954892	1.935573	0.473222
H	-7.934140	0.530243	0.043820

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	C12	1.429055
O1	C10	1.339555
O2	C10	1.204097
O3	C18	1.204234
C4	C6	1.522168
C4	C7	1.510026
C4	C8	1.509293
C4	C5	1.490324
C5	C6	1.513970
C5	H23	1.087560
C5	C9	1.485441
C6	H24	1.084152
C6	C10	1.476744
C7	H25	1.089814
C7	H27	1.091183
C7	H26	1.092068
C8	H29	1.092373
C8	H30	1.091512
C8	H28	1.087347
C9	C11	1.333594
C9	H31	1.086311
C11	C13	1.497991
C11	C14	1.498065
C12	C16	1.507668
C12	H32	1.093825
C12	C15	1.518680
C13	H34	1.092923
C13	H33	1.089311
C13	H35	1.092773
C14	H37	1.092723
C14	H36	1.087910
C14	H38	1.093461
C15	H40	1.089944
C15	C18	1.517508
C15	H39	1.092282
C16	C19	1.485499
C16	C17	1.349735
C17	C18	1.483370
C17	C20	1.453013
C19	H42	1.092608
C19	H41	1.091007
C19	H43	1.087188
C20	H44	1.086143
C20	C21	1.335715
C21	H45	1.082033
C21	C22	1.490089
C22	H47	1.089937
C22	H46	1.092256
C22	H48	1.092182

Total SCF energy

	Value	Units
Total Energy	-965.41413652	Eh
Nuclear Repulsion	1779.78744410	Eh
Electronic Energy	-2745.20158063	Eh
One Electron Energy	-4845.72686491	Eh
Two Electron Energy	2100.52528428	Eh
Potential Energy	-1926.45173082	Eh
Kinetic Energy	961.03759430	Eh
Virial Ratio	2.00455398
Dispersion correction	-0.022140553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.01054	-14.13385	0.87669
y	8.53291	-7.76072	0.77218
z	4.49441	-4.14236	0.35205
μ [Debye]			3.10139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41413652	Eh
Final Single Point Energy	-965.43627708
Nuclear Repulsion	1779.7874441	Eh
Dispersion correction	-0.022140553	Eh

Report data

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