Bioallethrin_S_CONF304_gas

Title:	Bioallethrin_S_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454133
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_CONF304_gas
O	-0.250775	-0.380469	-0.928080
O	0.102776	0.529217	-2.945281
O	-3.850320	-2.420884	0.976445
C	2.207281	1.341185	-0.149751
C	2.499372	-0.130913	-0.171976
C	1.876942	0.516614	-1.381767
C	1.121332	1.858496	0.761274
C	3.357317	2.307272	-0.300774
C	3.880501	-0.669416	-0.250605
C	0.498998	0.237656	-1.848613
C	4.602466	-1.064030	0.799273
C	-1.602665	-0.726125	-1.238207
C	5.978109	-1.635049	0.634074
C	4.109538	-0.984309	2.212377
C	-1.974897	-2.015240	-0.516288
C	-2.549113	0.315724	-0.691341
C	-3.437438	-0.210998	0.161902
C	-3.193782	-1.657917	0.316869
C	-2.441460	1.737782	-1.106422
C	-4.522574	0.485907	0.905922
C	-4.066026	1.213951	2.138339
C	-2.821219	1.318989	2.581448
H	1.811856	-0.727614	0.419029
H	2.537265	0.699794	-2.223030
H	0.335645	1.130288	0.949154
H	1.551957	2.130589	1.726926
H	0.658724	2.758398	0.349600
H	3.832247	2.487062	0.665573
H	4.128299	1.936832	-0.974899
H	3.007449	3.266541	-0.685852
H	4.318774	-0.758079	-1.240470
H	-1.715361	-0.810248	-2.322040
H	6.282882	-1.675954	-0.410887
H	6.717898	-1.042673	1.178289
H	6.033223	-2.648763	1.038668
H	4.023874	-1.981157	2.652424
H	4.816789	-0.431493	2.835325
H	3.141805	-0.494477	2.300025
H	-1.168778	-2.354679	0.136769
H	-2.203078	-2.837272	-1.195402
H	-3.306789	2.317436	-0.791417
H	-2.327409	1.825753	-2.186805
H	-1.561491	2.203989	-0.658334
H	-5.037809	1.195734	0.250370
H	-5.280025	-0.247807	1.196890
H	-4.862594	1.686949	2.704251
H	-2.597330	1.862596	3.488711
H	-1.982766	0.864093	2.069394

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	1.338514
O1	C12	1.429428
O2	C10	1.201949
O3	C18	1.203412
C4	C5	1.500961
C4	C7	1.508928
C4	C6	1.518850
C4	C8	1.509541
C5	C6	1.506753
C5	C9	1.484481
C5	H23	1.085365
C6	C10	1.481382
C6	H24	1.085037
C7	H26	1.091768
C7	H27	1.092385
C7	H25	1.087607
C8	H30	1.091279
C8	H29	1.089075
C8	H28	1.091654
C9	C11	1.333866
C9	H31	1.086175
C11	C14	1.498732
C11	C13	1.498582
C12	H32	1.092919
C12	C15	1.523660
C12	C16	1.510058
C13	H33	1.089267
C13	H34	1.092871
C13	H35	1.092863
C14	H37	1.092645
C14	H38	1.088175
C14	H36	1.093017
C15	H39	1.091572
C15	H40	1.090412
C15	C18	1.519049
C16	C17	1.339620
C16	C19	1.485305
C17	C18	1.475452
C17	C20	1.488880
C19	H43	1.092006
C19	H42	1.089942
C19	H41	1.088127
C20	H45	1.093952
C20	H44	1.095021
C20	C21	1.502443
C21	C22	1.325490
C21	H46	1.085589
C22	H47	1.081093
C22	H48	1.082651

Total SCF energy

	Value	Units
Total Energy	-965.40263093	Eh
Nuclear Repulsion	1841.03765676	Eh
Electronic Energy	-2806.44028769	Eh
One Electron Energy	-4967.86139306	Eh
Two Electron Energy	2161.42110536	Eh
Potential Energy	-1926.45216500	Eh
Kinetic Energy	961.04953407	Eh
Virial Ratio	2.00452952
Dispersion correction	-0.025215154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.81519	-18.89720	0.91799
y	9.60229	-8.76328	0.83902
z	10.58789	-10.30728	0.28061
μ [Debye]			3.24057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40263093	Eh
Final Single Point Energy	-965.42784609
Nuclear Repulsion	1841.03765676	Eh
Dispersion correction	-0.025215154	Eh

Report data

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