Bioallethrin_CONF147_water

Title:	Bioallethrin_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454026
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_CONF147_water
O	-0.441670	-0.015988	0.827785
O	0.567535	-1.776662	-0.126513
O	-4.952272	0.762274	1.464874
C	2.962321	-0.745794	1.665643
C	3.189038	-0.393625	0.227088
C	1.867783	-0.037772	0.883287
C	3.623021	0.070622	2.750031
C	2.822922	-2.202347	2.033342
C	4.086196	0.697633	-0.201592
C	0.632947	-0.722919	0.464958
C	5.004708	0.637714	-1.172048
C	-1.752219	-0.494738	0.509484
C	5.299871	-0.576707	-1.998048
C	5.829082	1.840715	-1.521347
C	-2.720432	-0.176751	1.639125
C	-2.302565	0.231807	-0.692457
C	-3.506415	0.769509	-0.439026
C	-3.883077	0.494959	0.950349
C	-1.569296	0.234285	-1.979696
C	-4.412714	1.479265	-1.384174
C	-5.304956	0.572727	-2.182362
C	-5.271114	-0.754046	-2.198873
H	3.129979	-1.243990	-0.443832
H	1.729985	1.004692	1.148277
H	4.651428	-0.262083	2.903495
H	3.647283	1.136070	2.525911
H	3.092239	-0.053942	3.695494
H	2.153210	-2.328912	2.886184
H	2.452815	-2.819132	1.217586
H	3.798153	-2.598248	2.322384
H	3.969842	1.641960	0.322401
H	-1.718761	-1.567205	0.307460
H	5.034535	-0.404970	-3.043879
H	4.779498	-1.472291	-1.666642
H	6.370153	-0.793069	-1.985279
H	5.569890	2.708988	-0.916117
H	5.699332	2.111587	-2.572404
H	6.894566	1.638748	-1.385732
H	-2.282212	0.520530	2.357221
H	-3.042495	-1.058501	2.192704
H	-0.585232	0.695875	-1.872581
H	-1.401243	-0.789635	-2.320384
H	-2.108969	0.767761	-2.759098
H	-3.832726	2.093433	-2.079280
H	-5.038803	2.187121	-0.833667
H	-6.030534	1.087354	-2.804515
H	-5.956330	-1.317313	-2.819111
H	-4.572561	-1.329997	-1.603593

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	1.431103
O1	C10	1.336487
O2	C10	1.210162
O3	C18	1.216294
C4	C5	1.498287
C4	C8	1.508702
C4	C7	1.509621
C4	C6	1.520325
C5	H23	1.084778
C5	C9	1.476314
C5	C6	1.517545
C6	H24	1.084407
C6	C10	1.472836
C7	H25	1.091726
C7	H26	1.089035
C7	H27	1.091396
C8	H30	1.091494
C8	H28	1.091729
C8	H29	1.087594
C9	H31	1.086214
C9	C11	1.337550
C11	C14	1.499605
C11	C13	1.498071
C12	H32	1.091842
C12	C15	1.521394
C12	C16	1.508446
C13	H33	1.092547
C13	H35	1.092007
C13	H34	1.087515
C14	H37	1.093127
C14	H38	1.092904
C14	H36	1.089671
C15	H40	1.089797
C15	C18	1.509089
C15	H39	1.092657
C16	C19	1.481443
C16	C17	1.342611
C17	C20	1.489442
C17	C18	1.465474
C19	H43	1.087801
C19	H41	1.092209
C19	H42	1.092118
C20	H45	1.093666
C20	H44	1.093966
C20	C21	1.501669
C21	H46	1.085532
C21	C22	1.327307
C22	H47	1.082352
C22	H48	1.083538

Solvation input


CPCM Dielectric	-0.03674407Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41905003	Eh
Nuclear Repulsion	1778.77234925	Eh
Electronic Energy	-2744.19139928	Eh
One Electron Energy	-4843.69837548	Eh
Two Electron Energy	2099.50697620	Eh
Potential Energy	-1926.41112908	Eh
Kinetic Energy	960.99207905	Eh
Virial Ratio	2.00460667
Dispersion correction	-0.022245928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.32857	-22.15135	2.17721
y	0.03814	0.47378	0.51192
z	-6.39152	5.66059	-0.73093
μ [Debye]			5.98084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41905003	Eh
Final Single Point Energy	-965.44129596
CPCM Dielectric	-0.03674407	Eh
Nuclear Repulsion	1778.77234925	Eh
Dispersion correction	-0.022245928	Eh

Report data

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