Phenothrin_RR_CONF383_octanol

Title:	Phenothrin_RR_CONF383_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417383
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_CONF383_octanol
O	-0.629751	-0.938083	-1.766258
O	-1.498657	0.125050	-0.004870
O	3.578800	2.045020	1.304462
C	-2.610541	-2.784629	0.512020
C	-3.715126	-1.873875	0.065080
C	-2.447715	-1.944915	-0.747148
C	-2.761223	-4.269342	0.294702
C	-1.847750	-2.440436	1.767099
C	-4.976899	-2.396319	-0.515763
C	-1.511113	-0.807563	-0.771675
C	-6.137156	-2.500546	0.138144
C	-7.365775	-3.029227	-0.537568
C	-6.319883	-2.113003	1.573405
C	0.405474	0.038078	-1.855810
C	1.420732	-0.092981	-0.753687
C	2.008011	1.054271	-0.236865
C	1.808517	-1.342395	-0.276727
C	2.997223	0.948323	0.733800
C	2.774850	-1.431988	0.713256
C	3.383314	-0.292457	1.217890
C	3.911420	3.133650	0.547098
C	4.420509	3.021110	-0.741731
C	3.779369	4.378360	1.147776
C	4.784080	4.170395	-1.429234
C	4.158707	5.517307	0.452211
C	4.656388	5.420976	-0.840054
H	-3.812915	-0.971687	0.661986
H	-2.497009	-2.506782	-1.674197
H	-3.356744	-4.713394	1.095666
H	-1.785767	-4.759974	0.297826
H	-3.249082	-4.510046	-0.649508
H	-1.845675	-1.375797	1.990967
H	-0.809296	-2.773584	1.703944
H	-2.301787	-2.948914	2.620313
H	-4.941420	-2.717685	-1.553090
H	-7.744223	-3.917440	-0.024364
H	-7.182523	-3.295143	-1.578809
H	-8.174414	-2.293497	-0.515699
H	-7.063135	-1.316865	1.670749
H	-5.402414	-1.773342	2.051504
H	-6.699705	-2.958775	2.152830
H	-0.011100	1.047198	-1.884800
H	0.874943	-0.149301	-2.822523
H	1.686899	2.027200	-0.590911
H	1.360751	-2.247031	-0.667989
H	3.070415	-2.402831	1.089431
H	4.145082	-0.362441	1.984169
H	4.539366	2.052509	-1.210881
H	3.386399	4.451726	2.154242
H	5.177466	4.081321	-2.433780
H	4.056055	6.485771	0.924844
H	4.945197	6.311701	-1.382339

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	1.425693
O1	C10	1.335301
O2	C10	1.207440
O3	C21	1.367242
O3	C18	1.366247
C4	C7	1.508080
C4	C6	1.522214
C4	C5	1.499779
C4	C8	1.508490
C5	H27	1.086187
C5	C6	1.507014
C5	C9	1.484048
C6	C10	1.473565
C6	H28	1.085147
C7	H29	1.092415
C7	H30	1.091899
C7	H31	1.089714
C8	H32	1.087923
C8	H34	1.092096
C8	H33	1.092411
C9	C11	1.335909
C9	H35	1.086546
C11	C13	1.497849
C11	C12	1.498531
C12	H37	1.090172
C12	H36	1.093400
C12	H38	1.093469
C13	H40	1.088897
C13	H39	1.093497
C13	H41	1.093311
C14	H42	1.092107
C14	H43	1.090892
C14	C15	1.504194
C15	C16	1.388592
C15	C17	1.392445
C16	H44	1.083998
C16	C18	1.389948
C17	H45	1.082565
C17	C19	1.386323
C18	C20	1.386703
C19	H46	1.082313
C19	C20	1.386872
C20	H47	1.082761
C21	C23	1.388364
C21	C22	1.390294
C22	C24	1.387696
C22	H48	1.082782
C23	C25	1.387411
C23	H49	1.082951
C24	H50	1.082497
C24	C26	1.388305
C25	H51	1.082516
C25	C26	1.388134
C26	H52	1.082070

Solvation input


CPCM Dielectric	-0.02609575Eh
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	-1117.86985509	Eh
Nuclear Repulsion	2173.28148467	Eh
Electronic Energy	-3291.15133976	Eh
One Electron Energy	-5836.31440319	Eh
Two Electron Energy	2545.16306343	Eh
Potential Energy	-2230.67553677	Eh
Kinetic Energy	1112.80568169	Eh
Virial Ratio	2.00455082
Dispersion correction	-0.023996699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.47067	31.28667	-0.18400
y	-20.35185	19.48644	-0.86540
z	3.09076	-3.94199	-0.85123
μ [Debye]			3.12070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86985509	Eh
Final Single Point Energy	-1117.89385179
CPCM Dielectric	-0.02609575	Eh
Nuclear Repulsion	2173.28148467	Eh
Dispersion correction	-0.023996699	Eh

Report data

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