Phenothrin_RS_CONF802_octanol

Title:	Phenothrin_RS_CONF802_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416865
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_CONF802_octanol
O	-1.798867	0.561104	-1.220262
O	-2.762350	2.511483	-0.735866
O	3.140034	1.183481	0.560851
C	-3.966451	-0.820396	0.363063
C	-2.917691	-0.489075	1.375319
C	-3.456390	0.608593	0.467214
C	-5.374285	-1.014563	0.877806
C	-3.662457	-1.695059	-0.829083
C	-1.504271	-0.943441	1.307353
C	-2.648738	1.322225	-0.540482
C	-1.090003	-2.204333	1.452121
C	0.368342	-2.545312	1.400863
C	-2.008398	-3.364956	1.675713
C	-0.949864	1.191436	-2.184981
C	0.206813	1.902378	-1.540328
C	1.124443	1.171912	-0.787785
C	0.375319	3.271215	-1.699047
C	2.215192	1.814527	-0.219216
C	1.465493	3.905451	-1.118099
C	2.390039	3.184442	-0.382892
C	3.450080	-0.137896	0.397621
C	3.706943	-0.863045	1.553645
C	3.578473	-0.732774	-0.852169
C	4.082745	-2.194842	1.458262
C	3.941084	-2.069764	-0.931248
C	4.191723	-2.807657	0.217779
H	-3.293036	-0.383053	2.391221
H	-4.141734	1.296840	0.948148
H	-5.593052	-0.366146	1.727316
H	-5.525121	-2.046988	1.201552
H	-6.110172	-0.801664	0.099442
H	-4.197452	-1.347931	-1.715392
H	-4.008125	-2.710171	-0.624503
H	-2.606334	-1.757405	-1.073520
H	-0.749111	-0.171895	1.191748
H	0.699087	-3.019591	2.328792
H	0.988108	-1.664543	1.234778
H	0.576143	-3.258630	0.598533
H	-3.055819	-3.077167	1.748888
H	-1.742906	-3.886401	2.599514
H	-1.914019	-4.099958	0.872018
H	-1.520632	1.868705	-2.822016
H	-0.593900	0.370341	-2.807054
H	0.981815	0.105304	-0.659305
H	-0.341558	3.841833	-2.275512
H	1.598455	4.972587	-1.239564
H	3.243195	3.675727	0.067931
H	3.612026	-0.384889	2.520589
H	3.401487	-0.168564	-1.759027
H	4.282242	-2.755951	2.362144
H	4.035185	-2.533566	-1.904793
H	4.475666	-3.849220	0.145615

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	1.328039
O1	C14	1.431366
O2	C10	1.210544
O3	C21	1.367044
O3	C18	1.364572
C4	C7	1.511508
C4	C8	1.509523
C4	C6	1.520861
C4	C5	1.494769
C5	C6	1.523065
C5	H27	1.088201
C5	C9	1.486211
C6	H28	1.083826
C6	C10	1.475474
C7	H31	1.092111
C7	H30	1.092458
C7	H29	1.090858
C8	H34	1.085833
C8	H32	1.091907
C8	H33	1.091692
C9	C11	1.335075
C9	H35	1.085778
C11	C13	1.496826
C11	C12	1.498554
C12	H37	1.089701
C12	H36	1.093337
C12	H38	1.093498
C13	H40	1.093526
C13	H39	1.088700
C13	H41	1.093188
C14	H42	1.091001
C14	H43	1.089900
C14	C15	1.502970
C15	C17	1.388273
C15	C16	1.393537
C16	H44	1.083745
C16	C18	1.387789
C17	H45	1.082511
C17	C19	1.388609
C18	C20	1.390694
C19	H46	1.082225
C19	C20	1.383896
C20	H47	1.082810
C21	C23	1.390086
C21	C22	1.388600
C22	H48	1.082877
C22	C24	1.387086
C23	C25	1.387545
C23	H49	1.082612
C24	H50	1.082426
C24	C26	1.387882
C25	H51	1.082477
C25	C26	1.388369
C26	H52	1.081982

Solvation input


CPCM Dielectric	-0.02603419Eh
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	-1117.86254879	Eh
Nuclear Repulsion	2336.36419769	Eh
Electronic Energy	-3454.22674649	Eh
One Electron Energy	-6162.15233229	Eh
Two Electron Energy	2707.92558581	Eh
Potential Energy	-2230.67087201	Eh
Kinetic Energy	1112.80832322	Eh
Virial Ratio	2.00454187
Dispersion correction	-0.029159220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.56974	16.70303	0.13329
y	-20.97048	19.12590	-1.84458
z	4.78814	-5.04075	-0.25261
μ [Debye]			4.74442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86254879	Eh
Final Single Point Energy	-1117.89170801
CPCM Dielectric	-0.02603419	Eh
Nuclear Repulsion	2336.36419769	Eh
Dispersion correction	-0.029159220	Eh

Report data

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