Bioresmethrin_CONF74_octanol

Title:	Bioresmethrin_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454635
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_CONF74_octanol
O	-1.694828	2.150745	0.077064
O	-1.071492	1.045358	1.918157
O	2.322425	2.683595	-1.423189
C	-1.834520	-1.355471	-0.006650
C	-2.804972	-1.233751	1.133264
C	-2.479793	-0.013787	0.300344
C	-0.375597	-1.585063	0.306497
C	-2.262474	-2.021060	-1.292189
C	-4.170803	-1.790754	1.091910
C	-1.680393	1.085634	0.874554
C	-4.762970	-2.441778	2.097259
C	-6.170001	-2.940547	1.975275
C	-4.081961	-2.706289	3.414283
C	-0.805242	3.240747	0.379326
C	0.574646	2.926248	-0.077815
C	1.609578	2.221575	0.620036
C	1.074497	3.177865	-1.310628
C	2.644086	2.100902	-0.243542
C	3.955293	1.408556	-0.158462
C	3.943963	0.121743	-0.950245
C	4.472146	0.064251	-2.235267
C	3.355181	-1.020872	-0.414163
C	4.416672	-1.113474	-2.970502
C	3.298761	-2.198155	-1.145016
C	3.829872	-2.247402	-2.427914
H	-2.335048	-1.237972	2.111479
H	-3.229488	0.300116	-0.418237
H	-0.074156	-1.189068	1.273979
H	-0.163837	-2.656405	0.313356
H	0.260762	-1.131876	-0.456613
H	-2.173419	-3.106237	-1.208785
H	-3.290400	-1.794046	-1.571997
H	-1.622286	-1.702079	-2.116895
H	-4.735064	-1.635276	0.177058
H	-6.611010	-2.702536	1.007120
H	-6.807594	-2.506355	2.750638
H	-6.218252	-4.024460	2.110986
H	-4.682254	-3.361912	4.044530
H	-3.918181	-1.785955	3.979441
H	-3.108400	-3.181786	3.289273
H	-0.838481	3.484086	1.441753
H	-1.210928	4.087873	-0.171634
H	1.584885	1.853708	1.632911
H	0.669346	3.683748	-2.173677
H	4.157942	1.200659	0.893098
H	4.755643	2.062657	-0.513349
H	4.934122	0.944904	-2.665880
H	2.936473	-0.989331	0.585357
H	4.833448	-1.143660	-3.969221
H	2.839142	-3.077899	-0.712245
H	3.787923	-3.165588	-2.999590

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	1.439038
O1	C10	1.330662
O2	C10	1.208921
O3	C18	1.354461
O3	C17	1.346958
C4	C6	1.520111
C4	C5	1.501998
C4	C8	1.509558
C4	C7	1.509712
C5	C6	1.512551
C5	H26	1.085242
C5	C9	1.475621
C6	C10	1.475630
C6	H27	1.084867
C7	H30	1.092093
C7	H28	1.087980
C7	H29	1.092091
C8	H32	1.089247
C8	H31	1.092015
C8	H33	1.091664
C9	C11	1.336121
C9	H34	1.086056
C11	C13	1.506085
C11	C12	1.497794
C12	H35	1.090166
C12	H36	1.093725
C12	H37	1.093441
C13	H39	1.092356
C13	H38	1.089681
C13	H40	1.090663
C14	C15	1.487272
C14	H41	1.090445
C14	H42	1.088926
C15	C16	1.433403
C15	C17	1.353880
C16	C18	1.352973
C16	H43	1.077892
C17	H44	1.079314
C18	C19	1.485209
C19	H45	1.090902
C19	C20	1.510939
C19	H46	1.092865
C20	C21	1.390527
C20	C22	1.392701
C21	H47	1.083697
C21	C23	1.389491
C22	H48	1.084136
C22	C24	1.386840
C23	C25	1.387274
C23	H49	1.082614
C24	C25	1.389364
C24	H50	1.082816
C25	H51	1.082423

Solvation input


CPCM Dielectric	-0.02465787Eh
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	-1079.75282109	Eh
Nuclear Repulsion	2136.01990878	Eh
Electronic Energy	-3215.77272987	Eh
One Electron Energy	-5711.45300483	Eh
Two Electron Energy	2495.68027496	Eh
Potential Energy	-2154.62800690	Eh
Kinetic Energy	1074.87518581	Eh
Virial Ratio	2.00453786
Dispersion correction	-0.024548835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.54009	18.32241	-0.21769
y	-20.93259	20.77970	-0.15289
z	5.98932	-6.54207	-0.55275
μ [Debye]			1.55922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75282109	Eh
Final Single Point Energy	-1079.77736993
CPCM Dielectric	-0.02465787	Eh
Nuclear Repulsion	2136.01990878	Eh
Dispersion correction	-0.024548835	Eh

Report data

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