Phenothrin_RR_CONF218_octanol

Title:	Phenothrin_RR_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410614
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_RR_CONF218_octanol
O	0.453043	-2.725589	0.291422
O	-0.331915	-0.827447	1.169822
O	3.434104	2.227363	-0.178457
C	-3.109062	-2.250482	0.873301
C	-2.899009	-1.351940	-0.305881
C	-1.820513	-2.354554	0.078991
C	-4.040673	-3.432899	0.756081
C	-3.120595	-1.631040	2.249479
C	-3.601538	-1.521647	-1.591976
C	-0.524660	-1.864991	0.581212
C	-4.111940	-0.546098	-2.351400
C	-4.764523	-0.859026	-3.664605
C	-4.071109	0.913375	-2.008117
C	1.796026	-2.336478	0.603192
C	2.273902	-1.245341	-0.312617
C	2.643232	-0.012350	0.204921
C	2.326313	-1.459885	-1.688077
C	3.045072	1.004790	-0.651665
C	2.744112	-0.443063	-2.531475
C	3.097359	0.798827	-2.021073
C	2.704266	2.836038	0.805799
C	1.315843	2.774035	0.849412
C	3.408736	3.574760	1.746320
C	0.639555	3.456048	1.850657
C	2.717536	4.259062	2.735926
C	1.332123	4.199719	2.796815
H	-2.654022	-0.329947	-0.037266
H	-1.749089	-3.233469	-0.552299
H	-3.966729	-3.941006	-0.204761
H	-5.078471	-3.119100	0.887107
H	-3.818071	-4.169414	1.530751
H	-2.727252	-2.323503	2.996848
H	-4.148889	-1.395609	2.531863
H	-2.548173	-0.708615	2.310991
H	-3.688325	-2.540645	-1.958004
H	-4.732731	-1.922951	-3.900041
H	-4.277022	-0.319996	-4.481980
H	-5.811272	-0.543202	-3.670556
H	-3.326567	1.434636	-2.617042
H	-3.839964	1.113848	-0.963276
H	-5.031765	1.385625	-2.226772
H	2.380146	-3.245565	0.462891
H	1.882366	-2.042236	1.650705
H	2.604366	0.154442	1.274841
H	2.042937	-2.420290	-2.101264
H	2.786333	-0.609965	-3.599981
H	3.410689	1.600013	-2.678544
H	0.759771	2.204287	0.115440
H	4.489999	3.614017	1.700364
H	-0.441271	3.406430	1.884068
H	3.270061	4.834632	3.467473
H	0.796043	4.729502	3.573186

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	1.432554
O1	C10	1.334358
O2	C10	1.208350
O3	C18	1.367464
O3	C21	1.368177
C4	C8	1.509208
C4	C7	1.509884
C4	C6	1.517273
C4	C5	1.497321
C5	H27	1.084731
C5	C9	1.475259
C5	C6	1.522010
C6	C10	1.473476
C6	H28	1.084491
C7	H30	1.092091
C7	H31	1.091842
C7	H29	1.089430
C8	H33	1.092043
C8	H32	1.092147
C8	H34	1.087345
C9	H35	1.086216
C9	C11	1.337509
C11	C13	1.499857
C11	C12	1.499432
C12	H37	1.093761
C12	H38	1.093373
C12	H36	1.090127
C13	H40	1.088720
C13	H39	1.094004
C13	H41	1.092561
C14	H43	1.091474
C14	H42	1.089642
C14	C15	1.502548
C15	C16	1.387270
C15	C17	1.393078
C16	C18	1.389168
C16	H44	1.083540
C17	C19	1.385570
C17	H45	1.083237
C18	C20	1.385797
C19	C20	1.388375
C19	H46	1.082286
C20	H47	1.082748
C21	C23	1.388009
C21	C22	1.390491
C22	H48	1.082841
C22	C24	1.387443
C23	C25	1.387569
C23	H49	1.082951
C24	C26	1.388493
C24	H50	1.082480
C25	C26	1.388020
C25	H51	1.082463
C26	H52	1.082037

Solvation input


CPCM Dielectric	-0.02505993Eh
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	-1117.86995701	Eh
Nuclear Repulsion	2248.02233588	Eh
Electronic Energy	-3365.89229289	Eh
One Electron Energy	-5986.12404211	Eh
Two Electron Energy	2620.23174922	Eh
Potential Energy	-2230.67976420	Eh
Kinetic Energy	1112.80980718	Eh
Virial Ratio	2.00454718
Dispersion correction	-0.023763542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.22440	30.50415	-0.72025
y	-7.92015	7.04441	-0.87574
z	-4.57581	4.22457	-0.35124
μ [Debye]			3.01720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86995701	Eh
Final Single Point Energy	-1117.89372055
CPCM Dielectric	-0.02505993	Eh
Nuclear Repulsion	2248.02233588	Eh
Dispersion correction	-0.023763542	Eh

Report data

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