Bioresmethrin_CONF674_octanol

Title:	Bioresmethrin_CONF674_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454622
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_CONF674_octanol
O	-1.431622	0.963079	0.892713
O	-1.938913	0.831302	-1.281331
O	2.954782	0.196335	0.650885
C	-2.947065	-1.780572	0.902802
C	-3.636077	-0.704972	1.676852
C	-3.216769	-0.432033	0.249650
C	-1.539649	-2.174072	1.280451
C	-3.760393	-2.931883	0.362523
C	-5.080755	-0.789914	2.019477
C	-2.142468	0.505204	-0.133602
C	-5.946173	0.226555	1.979737
C	-7.384733	0.040203	2.355531
C	-5.574613	1.616769	1.564830
C	-0.314848	1.828433	0.632015
C	0.928277	1.056882	0.369158
C	1.261522	0.256375	-0.773224
C	1.997594	0.973412	1.195193
C	2.498546	-0.243102	-0.545224
C	3.398447	-1.111512	-1.346567
C	4.646472	-0.385103	-1.787546
C	5.847399	-0.554221	-1.107295
C	4.603715	0.491925	-2.868865
C	6.988003	0.133126	-1.503654
C	5.741205	1.178107	-3.268275
C	6.938005	1.000492	-2.585369
H	-3.014646	-0.228570	2.430702
H	-4.008129	-0.448735	-0.492282
H	-1.565724	-3.012813	1.979162
H	-0.972758	-2.496116	0.404259
H	-0.983094	-1.372761	1.762209
H	-4.763309	-2.630632	0.059238
H	-3.271800	-3.372049	-0.509072
H	-3.863024	-3.719179	1.112714
H	-5.441889	-1.759862	2.351727
H	-7.606151	-0.988029	2.642167
H	-8.042924	0.307121	1.524125
H	-7.663142	0.690147	3.189276
H	-6.154095	1.930054	0.692048
H	-4.518959	1.730370	1.325147
H	-5.811864	2.328173	2.360469
H	-0.203396	2.424193	1.536944
H	-0.547750	2.508384	-0.188071
H	0.660889	0.081318	-1.650969
H	2.207967	1.405497	2.161817
H	2.835315	-1.456395	-2.215294
H	3.670705	-2.002286	-0.773411
H	5.895205	-1.233363	-0.264038
H	3.672362	0.636153	-3.404972
H	7.917015	-0.011448	-0.966685
H	5.694255	1.850526	-4.115690
H	7.827067	1.533175	-2.898086

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	1.329765
O1	C14	1.436658
O2	C10	1.210395
O3	C18	1.353489
O3	C17	1.347712
C4	C6	1.522467
C4	C7	1.509398
C4	C8	1.509610
C4	C5	1.493588
C5	C6	1.512356
C5	C9	1.487179
C5	H26	1.086934
C6	C10	1.476285
C6	H27	1.084893
C7	H30	1.088092
C7	H28	1.091954
C7	H29	1.092149
C8	H32	1.091855
C8	H31	1.090218
C8	H33	1.092316
C9	H34	1.087017
C9	C11	1.335566
C11	C13	1.497631
C11	C12	1.498467
C12	H37	1.093192
C12	H36	1.093479
C12	H35	1.090159
C13	H40	1.093355
C13	H39	1.088466
C13	H38	1.093479
C14	H42	1.090467
C14	C15	1.486521
C14	H41	1.089150
C15	C16	1.434190
C15	C17	1.353787
C16	C18	1.353399
C16	H43	1.077887
C17	H44	1.079498
C18	C19	1.485297
C19	C20	1.509867
C19	H45	1.091214
C19	H46	1.093668
C20	C21	1.390528
C20	C22	1.392931
C21	C23	1.389433
C21	H47	1.083790
C22	C24	1.387176
C22	H48	1.084265
C23	H49	1.082728
C23	C25	1.387419
C24	C25	1.389330
C24	H50	1.082804
C25	H51	1.082578

Solvation input


CPCM Dielectric	-0.02490718Eh
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	-1079.75152313	Eh
Nuclear Repulsion	2070.86722116	Eh
Electronic Energy	-3150.61874429	Eh
One Electron Energy	-5580.76321051	Eh
Two Electron Energy	2430.14446621	Eh
Potential Energy	-2154.60918098	Eh
Kinetic Energy	1074.85765785	Eh
Virial Ratio	2.00455304
Dispersion correction	-0.023733881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.66861	26.45993	-0.20868
y	-7.03281	6.76168	-0.27113
z	7.82495	-6.84484	0.98012
μ [Debye]			2.63868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75152313	Eh
Final Single Point Energy	-1079.77525701
CPCM Dielectric	-0.02490718	Eh
Nuclear Repulsion	2070.86722116	Eh
Dispersion correction	-0.023733881	Eh

Report data

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