Bioresmethrin_CONF136_octanol

Title:	Bioresmethrin_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454464
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_CONF136_octanol
O	-1.429177	1.774687	1.093084
O	-2.408321	2.202420	-0.868570
O	1.828681	2.923666	-1.521487
C	-1.615641	-1.140280	-0.055266
C	-2.462072	-0.935983	1.167398
C	-2.593279	0.025406	0.015873
C	-0.126506	-0.915732	0.050351
C	-1.978207	-2.239078	-1.023282
C	-3.604763	-1.827928	1.494206
C	-2.144675	1.432251	0.026366
C	-3.524573	-2.909883	2.272385
C	-4.729804	-3.747452	2.572027
C	-2.249792	-3.374133	2.906742
C	-0.754498	3.046670	1.064747
C	0.471458	2.944389	0.231183
C	1.700453	2.308291	0.598356
C	0.614798	3.296238	-1.068588
C	2.484516	2.315432	-0.504689
C	3.802145	1.689519	-0.802438
C	3.626657	0.220952	-1.113235
C	3.181310	-0.194898	-2.365632
C	3.837036	-0.736440	-0.125558
C	2.945957	-1.538682	-2.621676
C	3.606766	-2.081790	-0.380346
C	3.157098	-2.487132	-1.629133
H	-1.913171	-0.556946	2.024599
H	-3.470752	-0.104110	-0.609764
H	0.284849	-0.536147	-0.887845
H	0.149016	-0.225922	0.844992
H	0.369679	-1.865306	0.262213
H	-3.055221	-2.362077	-1.137129
H	-1.561293	-2.031736	-2.011094
H	-1.569903	-3.195777	-0.688514
H	-4.569508	-1.569761	1.066132
H	-4.917189	-3.798247	3.648101
H	-4.585113	-4.777708	2.235812
H	-5.629604	-3.360963	2.093086
H	-2.054935	-4.420266	2.657184
H	-2.316509	-3.327033	3.997173
H	-1.380304	-2.794049	2.601364
H	-0.507760	3.249636	2.105574
H	-1.423556	3.833909	0.716807
H	1.951568	1.879949	1.556739
H	-0.032080	3.801740	-1.768256
H	4.457126	1.809473	0.061836
H	4.279993	2.204437	-1.638545
H	3.014774	0.536643	-3.147999
H	4.180292	-0.427050	0.854877
H	2.599711	-1.846358	-3.600329
H	3.776171	-2.813151	0.399852
H	2.974190	-3.535181	-1.829119

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	1.440116
O1	C10	1.329318
O2	C10	1.209785
O3	C17	1.348124
O3	C18	1.354233
C4	C6	1.523043
C4	C5	1.501030
C4	C8	1.508597
C4	C7	1.509669
C5	H26	1.086165
C5	C9	1.485972
C5	C6	1.505820
C6	C10	1.476675
C6	H27	1.085428
C7	H30	1.092143
C7	H29	1.087752
C7	H28	1.092479
C8	H32	1.092053
C8	H31	1.089977
C8	H33	1.092728
C9	H34	1.086568
C9	C11	1.335148
C11	C12	1.497962
C11	C13	1.497666
C12	H35	1.093448
C12	H37	1.090137
C12	H36	1.093345
C13	H40	1.088927
C13	H38	1.092997
C13	H39	1.093485
C14	H41	1.088759
C14	H42	1.090159
C14	C15	1.486021
C15	C16	1.431735
C15	C17	1.354160
C16	H43	1.079367
C16	C18	1.353334
C17	H44	1.078665
C18	C19	1.488814
C19	H45	1.091036
C19	H46	1.092041
C19	C20	1.511317
C20	C21	1.392754
C20	C22	1.391533
C21	H47	1.083967
C21	C23	1.388058
C22	H48	1.083882
C22	C24	1.388491
C23	H49	1.082734
C23	C25	1.388985
C24	C25	1.387794
C24	H50	1.082726
C25	H51	1.082523

Solvation input


CPCM Dielectric	-0.02535888Eh
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	-1079.74976723	Eh
Nuclear Repulsion	2190.36773474	Eh
Electronic Energy	-3270.11750197	Eh
One Electron Energy	-5819.90192956	Eh
Two Electron Energy	2549.78442759	Eh
Potential Energy	-2154.61608035	Eh
Kinetic Energy	1074.86631312	Eh
Virial Ratio	2.00454331
Dispersion correction	-0.027401597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.34537	11.18650	0.84113
y	-24.62985	23.59992	-1.02994
z	9.35108	-8.21198	1.13910
μ [Debye]			4.45055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74976723	Eh
Final Single Point Energy	-1079.77716883
CPCM Dielectric	-0.02535888	Eh
Nuclear Repulsion	2190.36773474	Eh
Dispersion correction	-0.027401597	Eh

Report data

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