Phenothrin_RS_CONF553_octanol

Title:	Phenothrin_RS_CONF553_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410082
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_CONF553_octanol
O	-2.194474	1.370856	-1.539243
O	-2.321933	-0.788005	-0.981052
O	3.747440	0.315852	-1.540315
C	-5.240613	-0.160437	-0.092603
C	-4.393310	0.194915	1.080274
C	-4.045341	0.745839	-0.312127
C	-6.576671	0.538603	-0.201158
C	-5.279900	-1.566709	-0.637370
C	-3.521895	-0.779281	1.776979
C	-2.796623	0.321470	-0.962715
C	-2.632837	-0.463321	2.723650
C	-1.826085	-1.519132	3.415481
C	-2.355515	0.938212	3.173737
C	-0.943856	1.158911	-2.175656
C	0.211547	1.041639	-1.216468
C	1.448074	0.685078	-1.743763
C	0.100577	1.303062	0.143858
C	2.563972	0.603600	-0.924778
C	1.222285	1.202167	0.956339
C	2.460844	0.859970	0.438152
C	4.741478	-0.336184	-0.860786
C	6.023491	0.186351	-0.944374
C	4.497379	-1.513459	-0.164302
C	7.073007	-0.479085	-0.325885
C	5.553461	-2.161588	0.458765
C	6.842482	-1.649604	0.382796
H	-4.805380	0.968680	1.720788
H	-4.280204	1.793522	-0.459851
H	-6.903290	0.599646	-1.241352
H	-6.541071	1.554121	0.195926
H	-7.341195	-0.007542	0.355225
H	-4.345923	-2.112050	-0.542412
H	-5.547399	-1.555843	-1.695775
H	-6.049348	-2.137618	-0.113486
H	-3.639723	-1.826833	1.519923
H	-0.756384	-1.363232	3.250300
H	-2.076411	-2.522379	3.070607
H	-1.978429	-1.486644	4.497827
H	-1.283638	1.149279	3.132666
H	-2.652706	1.076830	4.217253
H	-2.864312	1.695699	2.580116
H	-0.802895	2.033672	-2.812233
H	-0.982759	0.286464	-2.832480
H	1.550395	0.475192	-2.803049
H	-0.843160	1.593211	0.586250
H	1.132638	1.403718	2.016299
H	3.324226	0.805037	1.088431
H	6.198081	1.103041	-1.493883
H	3.497598	-1.926523	-0.111157
H	8.073773	-0.072353	-0.394427
H	5.365049	-3.078633	1.002010
H	7.661575	-2.162640	0.869348

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	1.340216
O1	C14	1.419150
O2	C10	1.206898
O3	C21	1.369314
O3	C18	1.364654
C4	C5	1.489912
C4	C8	1.508614
C4	C6	1.515982
C4	C7	1.511784
C5	H27	1.085713
C5	C6	1.537329
C5	C9	1.481155
C6	C10	1.470595
C6	H28	1.083800
C7	H30	1.090972
C7	H29	1.091975
C7	H31	1.091940
C8	H33	1.091739
C8	H34	1.091990
C8	H32	1.085692
C9	C11	1.336578
C9	H35	1.085047
C11	C12	1.498071
C11	C13	1.497925
C12	H37	1.090003
C12	H38	1.093498
C12	H36	1.093549
C13	H40	1.093830
C13	H39	1.093232
C13	H41	1.088599
C14	H43	1.092747
C14	H42	1.091012
C14	C15	1.506237
C15	C17	1.389656
C15	C16	1.390746
C16	H44	1.084716
C16	C18	1.386580
C17	C19	1.388717
C17	H45	1.081913
C18	C20	1.390661
C19	C20	1.385513
C19	H46	1.082670
C20	H47	1.082270
C21	C22	1.386934
C21	C23	1.389479
C22	C24	1.388099
C22	H48	1.082942
C23	H49	1.083055
C23	C25	1.386937
C24	H50	1.082433
C24	C26	1.387619
C25	C26	1.389055
C25	H51	1.082398
C26	H52	1.082059

Solvation input


CPCM Dielectric	-0.02719831Eh
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	-1117.86677026	Eh
Nuclear Repulsion	2224.56714328	Eh
Electronic Energy	-3342.43391354	Eh
One Electron Energy	-5939.08475006	Eh
Two Electron Energy	2596.65083652	Eh
Potential Energy	-2230.66078119	Eh
Kinetic Energy	1112.79401093	Eh
Virial Ratio	2.00455858
Dispersion correction	-0.025331305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.10987	24.78202	-0.32785
y	-3.50176	4.23356	0.73180
z	14.67145	-13.96874	0.70272
μ [Debye]			2.71012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86677026	Eh
Final Single Point Energy	-1117.89210157
CPCM Dielectric	-0.02719831	Eh
Nuclear Repulsion	2224.56714328	Eh
Dispersion correction	-0.025331305	Eh

Report data

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