Bioallethrin_S_CONF104_gas

Title:	Bioallethrin_S_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454099
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF104_gas
O	-0.619799	-0.225326	-0.848538
O	0.420261	1.753661	-1.023692
O	-5.088710	-1.267869	-1.149745
C	2.925187	-0.061147	-1.543034
C	2.927345	0.414487	-0.122894
C	1.688195	-0.245356	-0.679975
C	2.950460	0.959940	-2.652843
C	3.680737	-1.324311	-1.879750
C	3.700488	-0.269520	0.940984
C	0.464349	0.560625	-0.872942
C	4.857738	0.156789	1.448751
C	-1.909173	0.366312	-1.025305
C	5.553767	-0.600244	2.539068
C	5.556522	1.401913	0.993263
C	-2.829071	-0.606624	-1.751444
C	-2.574702	0.607238	0.308827
C	-3.783252	0.032748	0.376234
C	-4.063510	-0.701505	-0.872061
C	-1.907108	1.417640	1.359200
C	-4.753826	0.057886	1.505993
C	-4.440572	-0.897943	2.622342
C	-3.376365	-1.682265	2.719240
H	2.831863	1.491084	-0.016541
H	1.502604	-1.266872	-0.365262
H	2.458286	1.891515	-2.385906
H	3.986103	1.190312	-2.910038
H	2.469285	0.571218	-3.552512
H	3.625070	-2.071649	-1.089329
H	3.289629	-1.774226	-2.793779
H	4.736972	-1.102095	-2.041202
H	3.279812	-1.190380	1.334919
H	-1.804067	1.310688	-1.565697
H	6.555985	-0.904913	2.227637
H	5.679784	0.020168	3.429884
H	5.006321	-1.495645	2.830936
H	5.044580	1.908734	0.177908
H	5.662876	2.111497	1.817486
H	6.568420	1.170299	0.652392
H	-2.370252	-1.593963	-1.833258
H	-3.091660	-0.288000	-2.760309
H	-2.560741	1.594687	2.210792
H	-1.572339	2.376154	0.960714
H	-1.017499	0.907117	1.734543
H	-4.827552	1.068387	1.921720
H	-5.750694	-0.173446	1.119818
H	-5.182103	-0.923583	3.414802
H	-3.245755	-2.338682	3.568310
H	-2.602984	-1.708001	1.962344

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	C10	1.339288
O1	C12	1.429604
O2	C10	1.203330
O3	C18	1.203707
C4	C6	1.519524
C4	C8	1.509906
C4	C5	1.497675
C4	C7	1.508288
C5	H23	1.086043
C5	C6	1.510372
C5	C9	1.482381
C6	H24	1.084889
C6	C10	1.478053
C7	H26	1.091685
C7	H25	1.086887
C7	H27	1.091805
C8	H28	1.089210
C8	H30	1.091366
C8	H29	1.091255
C9	H31	1.086341
C9	C11	1.333714
C11	C14	1.498700
C11	C13	1.498782
C12	H32	1.093123
C12	C16	1.510259
C12	C15	1.523186
C13	H34	1.092861
C13	H35	1.089324
C13	H33	1.092819
C14	H37	1.092778
C14	H38	1.092600
C14	H36	1.088005
C15	H39	1.091809
C15	C18	1.518603
C15	H40	1.090084
C16	C17	1.339842
C16	C19	1.485166
C17	C20	1.489631
C17	C18	1.475097
C19	H42	1.090693
C19	H41	1.088021
C19	H43	1.092209
C20	H44	1.095161
C20	H45	1.093797
C20	C21	1.502655
C21	C22	1.325551
C21	H46	1.085596
C22	H48	1.082438
C22	H47	1.081139

Total SCF energy

	Value	Units
Total Energy	-965.40631657	Eh
Nuclear Repulsion	1791.22502322	Eh
Electronic Energy	-2756.63133980	Eh
One Electron Energy	-4868.48286613	Eh
Two Electron Energy	2111.85152633	Eh
Potential Energy	-1926.45000949	Eh
Kinetic Energy	961.04369291	Eh
Virial Ratio	2.00453946
Dispersion correction	-0.022879947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.79265	-25.35645	1.43619
y	0.73688	-0.46727	0.26961
z	7.44595	-6.89983	0.54612
μ [Debye]			3.96519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40631657	Eh
Final Single Point Energy	-965.42919652
Nuclear Repulsion	1791.22502322	Eh
Dispersion correction	-0.022879947	Eh

Report data

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