Phenothrin_RS_CONF318_octanol

Title:	Phenothrin_RS_CONF318_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462226
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF318_octanol
O	-1.887222	1.495663	-1.619544
O	-0.950235	-0.462243	-1.087109
O	3.680708	1.285486	-0.570517
C	-3.949049	-0.970444	-0.118999
C	-3.105090	-0.755445	1.101388
C	-3.014075	0.225878	-0.062386
C	-5.419372	-0.646633	-0.006183
C	-3.672105	-2.121233	-1.053653
C	-2.036381	-1.688710	1.507921
C	-1.841554	0.341836	-0.949112
C	-1.796712	-2.076113	2.766425
C	-0.752939	-3.110752	3.064596
C	-2.548399	-1.584102	3.970678
C	-0.803273	1.813994	-2.503683
C	0.372652	2.341185	-1.733799
C	1.497503	1.552287	-1.538043
C	0.321653	3.618197	-1.179061
C	2.551221	2.031262	-0.770304
C	1.388414	4.094399	-0.434500
C	2.505750	3.299924	-0.215008
C	3.565141	-0.024782	-0.195917
C	4.559535	-0.890612	-0.631495
C	2.538545	-0.482755	0.622546
C	4.529321	-2.220561	-0.238853
C	2.517733	-1.817851	0.999059
C	3.508134	-2.692751	0.574511
H	-3.651374	-0.322421	1.932209
H	-3.512858	1.173440	0.107157
H	-5.839164	-0.378436	-0.978113
H	-5.603102	0.184226	0.676269
H	-5.974659	-1.510186	0.366405
H	-4.185293	-3.016433	-0.696483
H	-2.619488	-2.371511	-1.157990
H	-4.057781	-1.900401	-2.051066
H	-1.433169	-2.134217	0.727377
H	-0.277374	-3.494407	2.161799
H	-1.190024	-3.959798	3.598438
H	0.027227	-2.710366	3.717648
H	-3.392652	-2.240868	4.199367
H	-2.943086	-0.575119	3.857838
H	-1.906868	-1.585051	4.853814
H	-1.207238	2.579220	-3.165375
H	-0.531888	0.951205	-3.113809
H	1.547690	0.564018	-1.978458
H	-0.550136	4.242038	-1.335070
H	1.350428	5.088635	-0.008652
H	3.335708	3.662632	0.378321
H	5.353193	-0.521811	-1.269456
H	1.761293	0.184578	0.972744
H	5.307869	-2.891171	-0.579402
H	1.716619	-2.170464	1.636171
H	3.484280	-3.731836	0.875329

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	1.335246
O1	C14	1.434567
O2	C10	1.208319
O3	C18	1.368151
O3	C21	1.367656
C4	C5	1.499278
C4	C8	1.508175
C4	C6	1.519397
C4	C7	1.509778
C5	C6	1.525008
C5	H27	1.084527
C5	C9	1.475938
C6	H28	1.084160
C6	C10	1.474630
C7	H30	1.090791
C7	H29	1.092155
C7	H31	1.092195
C8	H33	1.086981
C8	H34	1.091946
C8	H32	1.091932
C9	H35	1.082400
C9	C11	1.338415
C11	C12	1.499615
C11	C13	1.502442
C12	H38	1.093364
C12	H36	1.090136
C12	H37	1.094034
C13	H41	1.091555
C13	H39	1.093802
C13	H40	1.089292
C14	H42	1.089309
C14	C15	1.501150
C14	H43	1.091013
C15	C16	1.387793
C15	C17	1.393232
C16	C18	1.388943
C16	H44	1.083125
C17	H45	1.083297
C17	C19	1.385323
C18	C20	1.385613
C19	C20	1.388455
C19	H46	1.082264
C20	H47	1.082787
C21	C23	1.390511
C21	C22	1.388600
C22	H48	1.083006
C22	C24	1.387027
C23	H49	1.082632
C23	C25	1.387327
C24	C26	1.388289
C24	H50	1.082510
C25	H51	1.082604
C25	C26	1.388015
C26	H52	1.082016

Solvation input


CPCM Dielectric	-0.02490430Eh
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	-1117.86599582	Eh
Nuclear Repulsion	2291.76808437	Eh
Electronic Energy	-3409.63408019	Eh
One Electron Energy	-6073.83016070	Eh
Two Electron Energy	2664.19608051	Eh
Potential Energy	-2230.66990004	Eh
Kinetic Energy	1112.80390422	Eh
Virial Ratio	2.00454895
Dispersion correction	-0.025533747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.38613	22.00406	-1.38207
y	-15.72935	16.05803	0.32868
z	13.02851	-12.73353	0.29498
μ [Debye]			3.68794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86599582	Eh
Final Single Point Energy	-1117.89152957
CPCM Dielectric	-0.0249043	Eh
Nuclear Repulsion	2291.76808437	Eh
Dispersion correction	-0.025533747	Eh

Report data

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