Phenothrin_RS_CONF874_octanol

Title:	Phenothrin_RS_CONF874_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410040
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_CONF874_octanol
O	-1.567119	1.827821	0.567486
O	-1.119885	-0.358767	0.504612
O	3.220883	0.016746	-2.100746
C	-3.993210	-0.660975	-0.653993
C	-4.158959	-0.722035	0.824032
C	-3.366149	0.428468	0.198033
C	-5.185535	-0.213225	-1.467104
C	-3.143361	-1.677089	-1.375640
C	-3.519710	-1.770337	1.658480
C	-1.917594	0.544725	0.428292
C	-3.191771	-1.628205	2.944872
C	-2.589470	-2.755731	3.725617
C	-3.365822	-0.348670	3.702179
C	-0.181103	2.118750	0.775822
C	0.602805	2.033964	-0.503522
C	1.568359	1.049609	-0.672139
C	0.352960	2.940801	-1.530250
C	2.293161	0.988837	-1.856886
C	1.069894	2.859982	-2.713474
C	2.047852	1.890479	-2.882229
C	3.992777	-0.477337	-1.084542
C	4.176001	-1.851669	-1.035589
C	4.626425	0.356397	-0.170744
C	5.002890	-2.395628	-0.062651
C	5.439937	-0.202300	0.804067
C	5.631959	-1.576568	0.864143
H	-5.124596	-0.384281	1.192107
H	-3.881802	1.381446	0.176993
H	-5.792259	0.520563	-0.934453
H	-5.828303	-1.063672	-1.704415
H	-4.871041	0.237583	-2.410499
H	-3.762563	-2.529193	-1.664384
H	-2.314343	-2.060836	-0.788248
H	-2.729538	-1.249938	-2.291224
H	-3.338991	-2.731357	1.185576
H	-1.605951	-2.479811	4.115744
H	-2.470253	-3.656505	3.123369
H	-3.204543	-3.009405	4.593303
H	-2.397177	0.030598	4.040017
H	-3.963648	-0.506888	4.603729
H	-3.843310	0.436801	3.118931
H	0.241363	1.470027	1.544920
H	-0.172468	3.138449	1.160153
H	1.745613	0.332755	0.120413
H	-0.396467	3.712855	-1.404320
H	0.878272	3.565927	-3.511140
H	2.615131	1.830484	-3.802589
H	3.678165	-2.488165	-1.756528
H	4.493892	1.430310	-0.216619
H	5.146702	-3.467867	-0.027205
H	5.932380	0.446245	1.517259
H	6.270406	-2.004593	1.625713

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	1.337364
O1	C14	1.431462
O2	C10	1.207668
O3	C18	1.365685
O3	C21	1.368433
C4	C7	1.511049
C4	C6	1.518565
C4	C8	1.508478
C4	C5	1.488543
C5	C9	1.484547
C5	H27	1.087204
C5	C6	1.531039
C6	H28	1.083747
C6	C10	1.471342
C7	H31	1.091846
C7	H29	1.090998
C7	H30	1.092121
C8	H34	1.091788
C8	H33	1.086076
C8	H32	1.092184
C9	H35	1.086212
C9	C11	1.335122
C11	C12	1.497880
C11	C13	1.497003
C12	H36	1.093453
C12	H37	1.090096
C12	H38	1.093409
C13	H41	1.088640
C13	H39	1.093733
C13	H40	1.093262
C14	H42	1.091252
C14	H43	1.089757
C14	C15	1.502805
C15	C16	1.389130
C15	C17	1.392461
C16	C18	1.390200
C16	H44	1.083253
C17	C19	1.385837
C17	H45	1.083313
C18	C20	1.387250
C19	C20	1.387377
C19	H46	1.082288
C20	H47	1.082805
C21	C22	1.387356
C21	C23	1.389838
C22	C24	1.387892
C22	H48	1.082922
C23	C25	1.387156
C23	H49	1.083032
C24	H50	1.082421
C24	C26	1.387636
C25	C26	1.388918
C25	H51	1.082476
C26	H52	1.082039

Solvation input


CPCM Dielectric	-0.02588631Eh
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	-1117.86647500	Eh
Nuclear Repulsion	2244.21835899	Eh
Electronic Energy	-3362.08483399	Eh
One Electron Energy	-5978.88859734	Eh
Two Electron Energy	2616.80376336	Eh
Potential Energy	-2230.67798439	Eh
Kinetic Energy	1112.81150940	Eh
Virial Ratio	2.00454252
Dispersion correction	-0.024305519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.85662	23.27088	-0.58574
y	-8.63778	9.47133	0.83355
z	11.27529	-10.65632	0.61897
μ [Debye]			3.03000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.866475	Eh
Final Single Point Energy	-1117.89078052
CPCM Dielectric	-0.02588631	Eh
Nuclear Repulsion	2244.21835899	Eh
Dispersion correction	-0.024305519	Eh

Report data

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