Bioresmethrin_CONF5_octanol

Title:	Bioresmethrin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454581
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_CONF5_octanol
O	-1.916121	2.247645	0.797859
O	-1.936211	1.695818	-1.368806
O	2.301922	2.017153	1.021818
C	-3.598349	-0.800404	-0.484789
C	-2.151337	-1.139065	-0.370678
C	-2.682270	0.130362	0.284134
C	-4.163930	-0.410619	-1.828302
C	-4.585835	-1.555137	0.373789
C	-1.649623	-2.257265	0.468669
C	-2.168670	1.416788	-0.215361
C	-0.607217	-2.189652	1.301379
C	-0.178457	-3.376403	2.108795
C	0.204086	-0.946775	1.513886
C	-1.053646	3.373586	0.548790
C	0.351974	2.897600	0.433016
C	1.052982	2.481539	-0.745030
C	1.168805	2.591763	1.469612
C	2.225697	1.948970	-0.328986
C	3.310380	1.225724	-1.041456
C	3.132412	-0.270052	-0.907080
C	2.112194	-0.914552	-1.604277
C	3.938935	-1.018106	-0.057512
C	1.905738	-2.277566	-1.459597
C	3.735792	-2.385680	0.089220
C	2.719033	-3.019217	-0.610293
H	-1.577527	-0.948656	-1.276070
H	-2.784614	0.085317	1.362307
H	-4.560914	-1.297395	-2.326787
H	-4.987999	0.297507	-1.718698
H	-3.426175	0.032978	-2.492081
H	-4.881216	-2.489720	-0.107548
H	-4.184167	-1.801223	1.357048
H	-5.490932	-0.963945	0.526942
H	-2.173638	-3.204808	0.370671
H	-0.817385	-4.243819	1.942924
H	-0.192229	-3.146947	3.177853
H	0.849525	-3.661660	1.869048
H	0.065930	-0.205776	0.729863
H	1.268488	-1.187179	1.561666
H	-0.048038	-0.476008	2.468883
H	-1.183314	4.015624	1.418049
H	-1.375307	3.929061	-0.332351
H	0.717727	2.559281	-1.766851
H	1.072638	2.718656	2.537334
H	4.288995	1.525563	-0.659468
H	3.276555	1.514083	-2.093465
H	1.469691	-0.342519	-2.264537
H	4.734305	-0.531252	0.494708
H	1.108493	-2.762362	-2.008938
H	4.373776	-2.955190	0.753347
H	2.560777	-4.084234	-0.497593

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	1.334436
O1	C14	1.440014
O2	C10	1.209268
O3	C18	1.354670
O3	C17	1.347090
C4	C7	1.508921
C4	C6	1.515509
C4	C8	1.510598
C4	C5	1.490489
C5	H26	1.088691
C5	C9	1.485460
C5	C6	1.523848
C6	C10	1.472471
C6	H27	1.083956
C7	H30	1.087043
C7	H29	1.092037
C7	H28	1.091996
C8	H33	1.091863
C8	H31	1.091962
C8	H32	1.090272
C9	H34	1.087213
C9	C11	1.335885
C11	C12	1.498043
C11	C13	1.499372
C12	H36	1.093492
C12	H35	1.090024
C12	H37	1.093434
C13	H40	1.094170
C13	H39	1.092258
C13	H38	1.087593
C14	H41	1.088411
C14	H42	1.090150
C14	C15	1.488534
C15	C17	1.354725
C15	C16	1.432589
C16	C18	1.353508
C16	H43	1.078220
C17	H44	1.079528
C18	C19	1.485677
C19	H46	1.091338
C19	H45	1.092477
C19	C20	1.512308
C20	C22	1.389903
C20	C21	1.393667
C21	H47	1.084424
C21	C23	1.386133
C22	C24	1.390344
C22	H48	1.083784
C23	H49	1.082775
C23	C25	1.390256
C24	H50	1.082788
C24	C25	1.387259
C25	H51	1.082593

Solvation input


CPCM Dielectric	-0.02311093Eh
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	-1079.75004661	Eh
Nuclear Repulsion	2276.21183659	Eh
Electronic Energy	-3355.96188320	Eh
One Electron Energy	-5992.00339744	Eh
Two Electron Energy	2636.04151423	Eh
Potential Energy	-2154.61887212	Eh
Kinetic Energy	1074.86882551	Eh
Virial Ratio	2.00454122
Dispersion correction	-0.030986526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.14507	11.32478	0.17971
y	-16.41775	16.11558	-0.30217
z	3.02580	-2.20197	0.82383
μ [Debye]			2.27671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75004661	Eh
Final Single Point Energy	-1079.78103314
CPCM Dielectric	-0.02311093	Eh
Nuclear Repulsion	2276.21183659	Eh
Dispersion correction	-0.030986526	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License