Phenothrin_RS_CONF201_octanol

Title:	Phenothrin_RS_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417009
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF201_octanol
O	-1.716899	1.742938	-0.567242
O	-1.105486	0.668596	1.297303
O	2.990183	0.521814	-1.994786
C	-1.971025	-1.819077	-0.465040
C	-3.084836	-1.550940	0.486629
C	-2.514980	-0.402317	-0.333137
C	-2.297492	-2.509240	-1.767354
C	-0.594685	-2.153777	0.051786
C	-2.924263	-1.685730	1.957317
C	-1.710647	0.681684	0.253544
C	-3.565005	-0.961984	2.877156
C	-3.386199	-1.228378	4.340577
C	-4.486104	0.169809	2.543109
C	-0.959556	2.888756	-0.210126
C	0.476572	2.818729	-0.659996
C	1.063949	1.651510	-1.124962
C	1.235276	3.987733	-0.602940
C	2.402319	1.657165	-1.502864
C	2.560579	3.983423	-1.001079
C	3.160500	2.812739	-1.447412
C	2.951512	-0.628036	-1.256557
C	2.950806	-1.825539	-1.961122
C	2.964243	-0.627271	0.133693
C	2.971838	-3.027166	-1.268608
C	2.976924	-1.838307	0.811771
C	2.981803	-3.041438	0.119744
H	-4.068477	-1.839817	0.122817
H	-3.131369	-0.078153	-1.163755
H	-1.587968	-2.229413	-2.548729
H	-3.298362	-2.259551	-2.122235
H	-2.248311	-3.593913	-1.649726
H	0.169066	-1.837373	-0.661562
H	-0.500083	-3.235241	0.169443
H	-0.363000	-1.700468	1.012140
H	-2.265949	-2.480542	2.297734
H	-4.340352	-1.471764	4.815943
H	-3.001898	-0.344623	4.856991
H	-2.698289	-2.052987	4.528220
H	-4.121161	1.103327	2.980356
H	-5.479311	0.000888	2.967970
H	-4.605907	0.327519	1.472584
H	-1.007367	3.070207	0.866405
H	-1.456382	3.726897	-0.699772
H	0.502888	0.729770	-1.215530
H	0.781763	4.906808	-0.250696
H	3.139212	4.897046	-0.959007
H	4.198818	2.799797	-1.753402
H	2.939631	-1.813192	-3.043996
H	2.970392	0.300756	0.691251
H	2.972386	-3.957496	-1.822073
H	2.986243	-1.834924	1.894239
H	2.991177	-3.980395	0.657376

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	1.341637
O1	C14	1.419154
O2	C10	1.206575
O3	C18	1.369888
O3	C21	1.366979
C4	C8	1.507795
C4	C6	1.523317
C4	C5	1.489344
C4	C7	1.509612
C5	C6	1.521870
C5	C9	1.485556
C5	H27	1.087823
C6	C10	1.471803
C6	H28	1.083948
C7	H31	1.092140
C7	H30	1.090883
C7	H29	1.091913
C8	H32	1.091921
C8	H34	1.086944
C8	H33	1.091951
C9	H35	1.086732
C9	C11	1.334340
C11	C12	1.498178
C11	C13	1.496986
C12	H36	1.093443
C12	H38	1.090142
C12	H37	1.093341
C13	H39	1.093537
C13	H41	1.088691
C13	H40	1.093390
C14	H43	1.090445
C14	H42	1.092762
C14	C15	1.506569
C15	C17	1.394797
C15	C16	1.386941
C16	C18	1.390711
C16	H44	1.082865
C17	C19	1.383821
C17	H45	1.083720
C18	C20	1.383208
C19	H46	1.082263
C19	C20	1.389107
C20	H47	1.082544
C21	C23	1.390309
C21	C22	1.389398
C22	H48	1.083002
C22	C24	1.387056
C23	H49	1.082655
C23	C25	1.388005
C24	C26	1.388461
C24	H50	1.082515
C25	C26	1.387966
C25	H51	1.082513
C26	H52	1.082024

Solvation input


CPCM Dielectric	-0.02625784Eh
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	-1117.86618578	Eh
Nuclear Repulsion	2341.30049223	Eh
Electronic Energy	-3459.16667801	Eh
One Electron Energy	-6172.76443516	Eh
Two Electron Energy	2713.59775715	Eh
Potential Energy	-2230.66327627	Eh
Kinetic Energy	1112.79709049	Eh
Virial Ratio	2.00455527
Dispersion correction	-0.028330676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.00237	18.14767	-0.85470
y	-12.16123	12.32362	0.16239
z	11.34513	-11.55127	-0.20614
μ [Debye]			2.27257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86618578	Eh
Final Single Point Energy	-1117.89451646
CPCM Dielectric	-0.02625784	Eh
Nuclear Repulsion	2341.30049223	Eh
Dispersion correction	-0.028330676	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License