Bioresmethrin_CONF73_octanol

Title:	Bioresmethrin_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454634
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_CONF73_octanol
O	-1.741086	2.132424	0.117716
O	-1.019596	1.158057	1.998717
O	2.169942	2.757991	-1.628933
C	-1.752351	-1.346900	0.180873
C	-2.678528	-1.242657	1.361044
C	-2.449781	-0.031961	0.490892
C	-0.271936	-1.499002	0.434888
C	-2.206816	-2.062522	-1.067556
C	-4.016784	-1.872167	1.368566
C	-1.665195	1.119693	0.977434
C	-4.483962	-2.740966	2.270961
C	-5.873947	-3.292659	2.158033
C	-3.707863	-3.249192	3.446839
C	-0.882016	3.269859	0.311746
C	0.482693	2.983418	-0.205572
C	1.575954	2.339173	0.461513
C	0.910720	3.209786	-1.470175
C	2.570123	2.225702	-0.449630
C	3.904862	1.573980	-0.413683
C	3.870052	0.243114	-1.127962
C	3.449034	-0.901384	-0.455411
C	4.196560	0.146796	-2.476956
C	3.356694	-2.117840	-1.116383
C	4.103674	-1.069330	-3.141662
C	3.682397	-2.204923	-2.463883
H	-2.167941	-1.208909	2.317902
H	-3.244801	0.227506	-0.200595
H	0.049427	-1.075072	1.384216
H	-0.007153	-2.558451	0.446828
H	0.310745	-1.026643	-0.359096
H	-2.067591	-3.140865	-0.963859
H	-3.255689	-1.885731	-1.303404
H	-1.618370	-1.736724	-1.927783
H	-4.678374	-1.590886	0.553981
H	-6.463307	-3.060002	3.048859
H	-5.859863	-4.382655	2.076243
H	-6.405961	-2.898605	1.292434
H	-3.628647	-4.338334	3.408310
H	-4.221928	-3.014375	4.381849
H	-2.698199	-2.851090	3.514316
H	-0.867635	3.570888	1.359587
H	-1.350270	4.069173	-0.260492
H	1.613216	2.003082	1.485229
H	0.445294	3.672358	-2.327195
H	4.184988	1.433429	0.631184
H	4.659132	2.225515	-0.862193
H	3.186743	-0.839930	0.594870
H	4.528742	1.027825	-3.013738
H	3.029627	-2.998721	-0.578275
H	4.361234	-1.129098	-4.191606
H	3.610277	-3.152907	-2.981577

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	1.438543
O1	C10	1.330601
O2	C10	1.208838
O3	C18	1.354338
O3	C17	1.347206
C4	C6	1.520390
C4	C5	1.503820
C4	C8	1.509049
C4	C7	1.509731
C5	C9	1.478942
C5	C6	1.508401
C5	H26	1.085088
C6	C10	1.476010
C6	H27	1.085142
C7	H28	1.088216
C7	H29	1.092101
C7	H30	1.092269
C8	H32	1.089502
C8	H31	1.092227
C8	H33	1.091972
C9	H34	1.086448
C9	C11	1.336931
C11	C13	1.497769
C11	C12	1.499725
C12	H37	1.089761
C12	H36	1.093151
C12	H35	1.093181
C13	H40	1.087410
C13	H38	1.092698
C13	H39	1.092541
C14	H41	1.090319
C14	H42	1.088862
C14	C15	1.487312
C15	C16	1.433623
C15	C17	1.354131
C16	C18	1.353303
C16	H43	1.078119
C17	H44	1.079388
C18	C19	1.485787
C19	H45	1.090858
C19	C20	1.510831
C19	H46	1.092969
C20	C22	1.391283
C20	C21	1.392644
C21	H47	1.084280
C21	C23	1.387507
C22	H48	1.083832
C22	C24	1.389037
C23	C25	1.389036
C23	H49	1.082813
C24	C25	1.387959
C24	H50	1.082724
C25	H51	1.082535

Solvation input


CPCM Dielectric	-0.02510318Eh
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	-1079.75382039	Eh
Nuclear Repulsion	2137.12500640	Eh
Electronic Energy	-3216.87882679	Eh
One Electron Energy	-5713.65133500	Eh
Two Electron Energy	2496.77250822	Eh
Potential Energy	-2154.61929512	Eh
Kinetic Energy	1074.86547472	Eh
Virial Ratio	2.00454787
Dispersion correction	-0.024653408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.21784	16.99546	-0.22238
y	-22.58326	22.31894	-0.26431
z	6.76016	-7.37653	-0.61637
μ [Debye]			1.79594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75382039	Eh
Final Single Point Energy	-1079.7784738
CPCM Dielectric	-0.02510318	Eh
Nuclear Repulsion	2137.1250064	Eh
Dispersion correction	-0.024653408	Eh

Report data

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