Phenothrin_RS_CONF94_octanol

Title:	Phenothrin_RS_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410035
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_CONF94_octanol
O	-1.387399	0.615611	1.973837
O	-2.601062	1.471542	0.308398
O	2.936035	0.436788	-0.890971
C	-4.129335	-1.226171	0.266786
C	-2.886553	-1.489012	-0.512903
C	-2.799074	-0.850580	0.883828
C	-4.795856	-2.422782	0.906975
C	-5.125837	-0.182203	-0.173556
C	-2.523168	-0.737808	-1.737614
C	-2.296351	0.527110	0.996122
C	-1.313557	-0.766983	-2.303828
C	-1.027346	-0.033686	-3.577560
C	-0.156077	-1.529901	-1.733418
C	-0.695047	1.856982	2.114255
C	0.248235	2.111552	0.971130
C	1.160614	1.127620	0.599628
C	0.220840	3.321562	0.290855
C	2.044966	1.368830	-0.442560
C	1.107146	3.549362	-0.752923
C	2.022178	2.579365	-1.125667
C	3.443341	-0.512614	-0.044639
C	3.457799	-1.825658	-0.491864
C	3.991193	-0.176368	1.187776
C	4.029381	-2.811034	0.301624
C	4.548435	-1.173101	1.975269
C	4.570305	-2.491454	1.538741
H	-2.545491	-2.520325	-0.500814
H	-2.443325	-1.512011	1.665331
H	-5.484418	-2.898195	0.205234
H	-5.370568	-2.127720	1.787280
H	-4.072048	-3.176484	1.220291
H	-5.849750	-0.636231	-0.853462
H	-4.688144	0.670744	-0.683182
H	-5.681853	0.197983	0.685644
H	-3.302982	-0.156648	-2.219239
H	-1.911361	0.463879	-3.976460
H	-0.646377	-0.712339	-4.345911
H	-0.253237	0.723551	-3.424959
H	-0.260216	-1.738004	-0.669121
H	0.774069	-0.979054	-1.877903
H	-0.027714	-2.488119	-2.246176
H	-0.144091	1.755409	3.049581
H	-1.397213	2.684730	2.232566
H	1.176873	0.180482	1.125768
H	-0.496200	4.082951	0.571081
H	1.083042	4.490730	-1.286408
H	2.714083	2.752875	-1.940291
H	3.033173	-2.072764	-1.456951
H	3.989859	0.850700	1.531263
H	4.044454	-3.834298	-0.050830
H	4.974766	-0.912261	2.935426
H	5.011283	-3.262367	2.156847

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	1.428310
O1	C10	1.337891
O2	C10	1.207379
O3	C18	1.365203
O3	C21	1.369307
C4	C7	1.511942
C4	C6	1.513738
C4	C5	1.490472
C4	C8	1.508902
C5	C9	1.481983
C5	H27	1.086313
C5	C6	1.538215
C6	H28	1.083880
C6	C10	1.470840
C7	H29	1.092051
C7	H31	1.090932
C7	H30	1.091921
C8	H32	1.092000
C8	H33	1.085731
C8	H34	1.091751
C9	C11	1.335892
C9	H35	1.085274
C11	C12	1.497342
C11	C13	1.499057
C12	H38	1.093590
C12	H36	1.090034
C12	H37	1.093650
C13	H40	1.090633
C13	H41	1.094340
C13	H39	1.089440
C14	H43	1.091880
C14	C15	1.503769
C14	H42	1.090277
C15	C17	1.388398
C15	C16	1.392326
C16	H44	1.083586
C16	C18	1.387954
C17	C19	1.388130
C17	H45	1.082768
C18	C20	1.390162
C19	H46	1.082294
C19	C20	1.384600
C20	H47	1.082798
C21	C23	1.389982
C21	C22	1.387193
C22	H48	1.082941
C22	C24	1.388271
C23	H49	1.082984
C23	C25	1.387134
C24	C26	1.387512
C24	H50	1.082368
C25	C26	1.388917
C25	H51	1.082450
C26	H52	1.082046

Solvation input


CPCM Dielectric	-0.02631055Eh
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	-1117.86615114	Eh
Nuclear Repulsion	2344.65528433	Eh
Electronic Energy	-3462.52143547	Eh
One Electron Energy	-6179.53173549	Eh
Two Electron Energy	2717.01030002	Eh
Potential Energy	-2230.67701151	Eh
Kinetic Energy	1112.81086037	Eh
Virial Ratio	2.00454281
Dispersion correction	-0.028236923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.85996	17.26545	0.40548
y	-10.11060	9.21666	-0.89394
z	-6.33274	7.19940	0.86666
μ [Debye]			3.32835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86615114	Eh
Final Single Point Energy	-1117.89438807
CPCM Dielectric	-0.02631055	Eh
Nuclear Repulsion	2344.65528433	Eh
Dispersion correction	-0.028236923	Eh

Report data

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