Bioresmethrin_CONF519_octanol

Title:	Bioresmethrin_CONF519_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454589
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_CONF519_octanol
O	-1.085726	1.348694	1.355435
O	-2.349544	2.408077	-0.150140
O	1.740109	3.416114	-1.420890
C	-2.169133	-1.099827	-0.325976
C	-2.569778	-1.108114	1.123319
C	-2.804458	0.132622	0.293717
C	-0.697785	-1.111081	-0.663432
C	-3.007579	-1.846854	-1.334389
C	-3.735148	-1.877430	1.608727
C	-2.068414	1.404619	0.463369
C	-3.733525	-2.790414	2.585703
C	-4.995766	-3.500275	2.975572
C	-2.523357	-3.195754	3.371271
C	-0.248571	2.505330	1.513639
C	0.700273	2.646536	0.379338
C	1.716483	1.714099	-0.007705
C	0.760371	3.651909	-0.522429
C	2.309692	2.227524	-1.110738
C	3.406487	1.741414	-1.992810
C	3.698552	0.287629	-1.736308
C	2.813638	-0.692748	-2.182235
C	4.825856	-0.102111	-1.022610
C	3.049788	-2.032849	-1.916409
C	5.067664	-1.444918	-0.756911
C	4.178979	-2.412958	-1.200189
H	-1.732859	-1.048228	1.809719
H	-3.827229	0.307133	-0.025375
H	-0.072982	-0.693951	0.123406
H	-0.365753	-2.138655	-0.826320
H	-0.501644	-0.554054	-1.582260
H	-2.839927	-1.452623	-2.338749
H	-2.737519	-2.905186	-1.346974
H	-4.075957	-1.781254	-1.132015
H	-4.680339	-1.674267	1.112634
H	-5.854300	-3.168094	2.391505
H	-5.227520	-3.341800	4.032493
H	-4.896395	-4.580963	2.841613
H	-1.607244	-2.700408	3.055398
H	-2.358122	-4.273340	3.289996
H	-2.664363	-2.986690	4.435002
H	0.282157	2.322662	2.447344
H	-0.851546	3.405645	1.642353
H	1.960256	0.781904	0.477005
H	0.194234	4.562359	-0.645014
H	4.309638	2.339209	-1.836754
H	3.119574	1.888377	-3.038539
H	1.930306	-0.403114	-2.740090
H	5.522306	0.649416	-0.669368
H	2.354024	-2.782995	-2.270631
H	5.951540	-1.732101	-0.201442
H	4.364303	-3.459081	-0.992169

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	1.328377
O1	C14	1.436546
O2	C10	1.209279
O3	C17	1.350081
O3	C18	1.354018
C4	C7	1.509592
C4	C6	1.518745
C4	C5	1.503676
C4	C8	1.509284
C5	H26	1.084050
C5	C6	1.510874
C5	C9	1.478362
C6	C10	1.479364
C6	H27	1.085511
C7	H30	1.092243
C7	H28	1.087883
C7	H29	1.092102
C8	H33	1.089353
C8	H32	1.092317
C8	H31	1.091909
C9	C11	1.337170
C9	H34	1.086632
C11	C12	1.499718
C11	C13	1.498641
C12	H36	1.093575
C12	H35	1.090211
C12	H37	1.093483
C13	H38	1.088304
C13	H39	1.093206
C13	H40	1.093213
C14	C15	1.485558
C14	H41	1.089424
C14	H42	1.091198
C15	C17	1.351877
C15	C16	1.432454
C16	H43	1.078590
C16	C18	1.353582
C17	H44	1.079100
C18	C19	1.489065
C19	H46	1.094288
C19	H45	1.094255
C19	C20	1.504854
C20	C22	1.389992
C20	C21	1.393938
C21	C23	1.386471
C21	H47	1.084143
C22	H48	1.083797
C22	C24	1.390035
C23	C25	1.390153
C23	H49	1.082719
C24	H50	1.082708
C24	C25	1.386852
C25	H51	1.082585

Solvation input


CPCM Dielectric	-0.02664172Eh
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	-1079.75220559	Eh
Nuclear Repulsion	2142.42558757	Eh
Electronic Energy	-3222.17779317	Eh
One Electron Energy	-5723.73507480	Eh
Two Electron Energy	2501.55728164	Eh
Potential Energy	-2154.60950776	Eh
Kinetic Energy	1074.85730217	Eh
Virial Ratio	2.00455400
Dispersion correction	-0.025178173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.89327	14.62827	0.73500
y	-24.19125	22.94415	-1.24711
z	7.57682	-6.90843	0.66839
μ [Debye]			4.05276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75220559	Eh
Final Single Point Energy	-1079.77738377
CPCM Dielectric	-0.02664172	Eh
Nuclear Repulsion	2142.42558757	Eh
Dispersion correction	-0.025178173	Eh

Report data

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