Bioresmethrin_CONF749_octanol

Title:	Bioresmethrin_CONF749_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454636
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF749_octanol
O	-1.434427	0.404184	-0.334028
O	-3.143082	-0.204486	-1.634195
O	2.608291	2.152722	-0.794768
C	-4.752988	0.538721	0.992015
C	-4.695259	-0.938489	0.796248
C	-3.411319	-0.138820	0.745293
C	-5.379550	1.397828	-0.078188
C	-4.947492	1.086334	2.385459
C	-4.941905	-1.895410	1.907338
C	-2.689378	0.006530	-0.532364
C	-4.249395	-3.015128	2.132936
C	-4.592496	-3.928307	3.270509
C	-3.091126	-3.457861	1.292339
C	-0.600644	0.554479	-1.492428
C	0.742497	0.978467	-1.029223
C	1.644076	0.258998	-0.178787
C	1.385925	2.119900	-1.363491
C	2.758544	1.019462	-0.070027
C	4.060214	0.821411	0.619169
C	5.182038	0.590814	-0.365606
C	5.529569	-0.701937	-0.746406
C	5.855878	1.663977	-0.942402
C	6.531196	-0.920378	-1.682156
C	6.855024	1.448657	-1.881909
C	7.195427	0.155620	-2.255469
H	-5.039124	-1.270906	-0.181066
H	-2.768596	-0.201515	1.616630
H	-5.322292	0.955484	-1.070478
H	-6.436818	1.552606	0.147020
H	-4.907515	2.381638	-0.119730
H	-6.009790	1.142253	2.633532
H	-4.460884	0.476640	3.147307
H	-4.539822	2.096292	2.462108
H	-5.777148	-1.666174	2.564137
H	-4.849387	-4.927527	2.908817
H	-5.431814	-3.557968	3.859269
H	-3.738805	-4.054042	3.941941
H	-2.902274	-2.810059	0.438678
H	-3.260422	-4.467924	0.909857
H	-2.175477	-3.506308	1.888252
H	-1.023161	1.297580	-2.172384
H	-0.544901	-0.397257	-2.026445
H	1.480751	-0.702202	0.283498
H	1.109270	2.962660	-1.978404
H	3.961255	-0.037580	1.283747
H	4.286116	1.686326	1.249197
H	5.012681	-1.546837	-0.305697
H	5.603650	2.677405	-0.652573
H	6.792670	-1.932890	-1.963035
H	7.369494	2.293666	-2.322042
H	7.975699	-0.012479	-2.986675

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	C14	1.435156
O1	C10	1.331303
O2	C10	1.210127
O3	C18	1.353552
O3	C17	1.348593
C4	C8	1.509768
C4	C6	1.523158
C4	C7	1.508635
C4	C5	1.491243
C5	H26	1.088066
C5	C9	1.486961
C5	C6	1.513463
C6	C10	1.474698
C6	H27	1.084551
C7	H30	1.091982
C7	H29	1.092012
C7	H28	1.087927
C8	H33	1.091826
C8	H31	1.092311
C8	H32	1.090379
C9	C11	1.335752
C9	H34	1.086998
C11	C12	1.498561
C11	C13	1.498066
C12	H35	1.093277
C12	H37	1.093352
C12	H36	1.090066
C13	H40	1.093560
C13	H39	1.093243
C13	H38	1.088140
C14	H42	1.092741
C14	H41	1.092273
C14	C15	1.482684
C15	C17	1.352259
C15	C16	1.433081
C16	H43	1.079022
C16	C18	1.353578
C17	H44	1.079306
C18	C19	1.486123
C19	C20	1.510446
C19	H46	1.093638
C19	H45	1.090561
C20	C22	1.392276
C20	C21	1.391758
C21	H47	1.084091
C21	C23	1.388021
C22	H48	1.083816
C22	C24	1.388283
C23	H49	1.082794
C23	C25	1.388403
C24	H50	1.082791
C24	C25	1.388296
C25	H51	1.082471

Solvation input


CPCM Dielectric	-0.02553037Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75457056	Eh
Nuclear Repulsion	2018.09682431	Eh
Electronic Energy	-3097.85139487	Eh
One Electron Energy	-5475.07340467	Eh
Two Electron Energy	2377.22200980	Eh
Potential Energy	-2154.61010471	Eh
Kinetic Energy	1074.85553416	Eh
Virial Ratio	2.00455786
Dispersion correction	-0.021890771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.71169	24.17018	0.45850
y	-10.65209	10.48985	-0.16224
z	13.56106	-12.49662	1.06443
μ [Debye]			2.97462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75457056	Eh
Final Single Point Energy	-1079.77646133
CPCM Dielectric	-0.02553037	Eh
Nuclear Repulsion	2018.09682431	Eh
Dispersion correction	-0.021890771	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License