Bioallethrin_S_CONF6_gas

Title:	Bioallethrin_S_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454145
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_CONF6_gas
O	-0.455097	-0.279523	-1.671635
O	-0.267973	-0.235691	0.559431
O	-4.389803	-2.317394	0.092181
C	2.448505	1.177960	-0.214131
C	2.683568	-0.215779	0.279758
C	1.673823	0.013570	-0.813726
C	1.759023	2.169660	0.689902
C	3.477192	1.809074	-1.120035
C	3.926020	-0.973330	-0.022258
C	0.236023	-0.181189	-0.532416
C	5.090090	-0.804219	0.605382
C	-1.863183	-0.495952	-1.631164
C	6.290474	-1.633083	0.263519
C	5.295067	0.203783	1.695019
C	-2.323035	-1.848131	-1.094036
C	-2.656664	0.521055	-0.848330
C	-3.664865	-0.053423	-0.179202
C	-3.588580	-1.518933	-0.320132
C	-2.347861	1.970627	-0.939576
C	-4.738597	0.606079	0.616343
C	-4.336702	1.006900	2.007376
C	-3.134437	0.872732	2.549710
H	2.233707	-0.429553	1.246469
H	1.972299	-0.256849	-1.821058
H	1.074148	1.699222	1.391356
H	2.504166	2.717319	1.270479
H	1.198411	2.905014	0.108210
H	3.025496	2.598264	-1.723493
H	4.278806	2.258648	-0.530664
H	3.937561	1.089256	-1.795102
H	3.861173	-1.732443	-0.796626
H	-2.140877	-0.400385	-2.685072
H	6.628225	-2.208936	1.128844
H	6.087743	-2.333604	-0.545536
H	7.130841	-1.002703	-0.037719
H	5.588957	-0.287009	2.626422
H	6.105921	0.890602	1.439172
H	4.404679	0.796119	1.897361
H	-1.598888	-2.283238	-0.403443
H	-2.516302	-2.584660	-1.873649
H	-3.175248	2.580580	-0.581382
H	-2.112345	2.267710	-1.962907
H	-1.480012	2.215573	-0.323482
H	-5.109103	1.492458	0.089687
H	-5.593744	-0.073047	0.682110
H	-5.136189	1.441808	2.599566
H	-2.951535	1.190577	3.567296
H	-2.297979	0.439169	2.017551

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	1.425197
O1	C10	1.336090
O2	C10	1.203791
O3	C18	1.203952
C4	C6	1.521660
C4	C8	1.509027
C4	C7	1.508685
C4	C5	1.497227
C5	C6	1.505953
C5	H23	1.087476
C5	C9	1.486198
C6	H24	1.084865
C6	C10	1.477950
C7	H25	1.087384
C7	H27	1.092427
C7	H26	1.091897
C8	H29	1.091815
C8	H30	1.088941
C8	H28	1.091335
C9	H31	1.086326
C9	C11	1.333263
C11	C13	1.498268
C11	C14	1.498463
C12	C15	1.525896
C12	H32	1.094061
C12	C16	1.508888
C13	H33	1.092918
C13	H35	1.092859
C13	H34	1.089220
C14	H38	1.088391
C14	H37	1.093006
C14	H36	1.093051
C15	H39	1.091158
C15	H40	1.089781
C15	C18	1.519507
C16	C19	1.484905
C16	C17	1.339487
C17	C18	1.474246
C17	C20	1.490213
C19	H42	1.091299
C19	H43	1.092123
C19	H41	1.088538
C20	H44	1.095586
C20	C21	1.502381
C20	H45	1.093990
C21	C22	1.325733
C21	H46	1.085824
C22	H48	1.082050
C22	H47	1.081647

Total SCF energy

	Value	Units
Total Energy	-965.40261560	Eh
Nuclear Repulsion	1835.13758674	Eh
Electronic Energy	-2800.54020234	Eh
One Electron Energy	-4956.52210847	Eh
Two Electron Energy	2155.98190613	Eh
Potential Energy	-1926.45009266	Eh
Kinetic Energy	961.04747706	Eh
Virial Ratio	2.00453166
Dispersion correction	-0.025219229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.63914	-23.17898	1.46016
y	12.19885	-10.96444	1.23441
z	4.61106	-5.50312	-0.89205
μ [Debye]			5.36289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4026156	Eh
Final Single Point Energy	-965.42783483
Nuclear Repulsion	1835.13758674	Eh
Dispersion correction	-0.025219229	Eh

Report data

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