Phenothrin_RR_CONF554_octanol

Title:	Phenothrin_RR_CONF554_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417343
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_CONF554_octanol
O	-0.470392	-0.461168	1.596011
O	-0.536924	-2.513830	0.715506
O	3.271984	1.720403	-1.382256
C	-2.759648	-1.118682	-1.058786
C	-3.384689	-2.041695	-0.054890
C	-2.377426	-1.011531	0.408321
C	-3.566265	0.030437	-1.612408
C	-1.790855	-1.698717	-2.059941
C	-4.790905	-1.912315	0.384370
C	-1.052434	-1.436562	0.897693
C	-5.731769	-2.859864	0.318082
C	-7.116923	-2.605869	0.833672
C	-5.520736	-4.231692	-0.247604
C	0.837919	-0.705553	2.124417
C	1.895748	-0.646409	1.058943
C	2.088775	0.534689	0.348821
C	2.679952	-1.757875	0.773677
C	3.072291	0.597062	-0.628241
C	3.655337	-1.685698	-0.210356
C	3.860341	-0.509550	-0.913822
C	3.296537	2.951604	-0.787852
C	2.754972	4.009218	-1.505963
C	3.886373	3.167661	0.452295
C	2.806322	5.291487	-0.979004
C	3.920562	4.454018	0.971015
C	3.383192	5.520347	0.262636
H	-2.994959	-3.053790	-0.090765
H	-2.780111	-0.140222	0.914107
H	-4.201044	-0.307937	-2.434043
H	-2.905938	0.806428	-2.004915
H	-4.211042	0.495193	-0.867291
H	-1.031536	-0.966564	-2.342942
H	-2.328350	-1.979659	-2.967908
H	-1.281276	-2.588905	-1.697665
H	-5.071550	-0.952521	0.809457
H	-7.859187	-2.712817	0.037872
H	-7.223394	-1.608529	1.260852
H	-7.387087	-3.332097	1.605268
H	-4.550571	-4.367718	-0.722992
H	-6.286589	-4.457210	-0.994537
H	-5.620088	-4.992696	0.532060
H	0.868697	-1.658888	2.654580
H	0.985539	0.087534	2.857014
H	1.475479	1.402852	0.563065
H	2.527474	-2.680550	1.319124
H	4.265916	-2.551581	-0.431093
H	4.622804	-0.447093	-1.680160
H	2.301576	3.827775	-2.472604
H	4.321302	2.348352	1.011048
H	2.384774	6.113656	-1.542992
H	4.379516	4.620745	1.937123
H	3.416756	6.520610	0.673881

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	1.431997
O1	C10	1.333347
O2	C10	1.208077
O3	C21	1.367397
O3	C18	1.367593
C4	C8	1.509076
C4	C7	1.509173
C4	C6	1.519861
C4	C5	1.500145
C5	C9	1.478896
C5	H27	1.085133
C5	C6	1.513400
C6	H28	1.084967
C6	C10	1.475039
C7	H31	1.089465
C7	H30	1.091905
C7	H29	1.092028
C8	H32	1.092109
C8	H33	1.091894
C8	H34	1.087819
C9	H35	1.086584
C9	C11	1.336962
C11	C12	1.499666
C11	C13	1.498815
C12	H36	1.093477
C12	H38	1.093506
C12	H37	1.090186
C13	H39	1.088906
C13	H40	1.093297
C13	H41	1.094017
C14	H43	1.089714
C14	H42	1.091269
C14	C15	1.502576
C15	C17	1.389859
C15	C16	1.391591
C16	H44	1.084315
C16	C18	1.387748
C17	H45	1.082632
C17	C19	1.387410
C18	C20	1.388225
C19	C20	1.385718
C19	H46	1.082259
C20	H47	1.082832
C21	C22	1.388353
C21	C23	1.390162
C22	C24	1.387277
C22	H48	1.082998
C23	C25	1.387427
C23	H49	1.082883
C24	C26	1.388102
C24	H50	1.082473
C25	C26	1.388389
C25	H51	1.082498
C26	H52	1.082024

Solvation input


CPCM Dielectric	-0.02538779Eh
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	-1117.87051269	Eh
Nuclear Repulsion	2190.18588204	Eh
Electronic Energy	-3308.05639473	Eh
One Electron Energy	-5870.14080455	Eh
Two Electron Energy	2562.08440982	Eh
Potential Energy	-2230.67010411	Eh
Kinetic Energy	1112.79959143	Eh
Virial Ratio	2.00455690
Dispersion correction	-0.023197706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.19902	31.70340	-0.49562
y	-11.48839	12.22954	0.74115
z	-3.53322	4.03273	0.49951
μ [Debye]			2.59767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87051269	Eh
Final Single Point Energy	-1117.89371039
CPCM Dielectric	-0.02538779	Eh
Nuclear Repulsion	2190.18588204	Eh
Dispersion correction	-0.023197706	Eh

Report data

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