Phenothrin_RR_CONF187_octanol

Title:	Phenothrin_RR_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417450
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_CONF187_octanol
O	0.299708	-2.872211	0.478353
O	-0.298853	-2.049282	-1.510958
O	2.636051	1.468230	1.377524
C	-2.260194	-0.527297	0.518445
C	-3.008412	-1.429100	-0.424424
C	-1.825731	-1.972658	0.336357
C	-2.866437	-0.180829	1.855470
C	-1.437052	0.594669	-0.067148
C	-4.359904	-1.946054	-0.123333
C	-0.563558	-2.289617	-0.358149
C	-5.429949	-1.787711	-0.907013
C	-6.756129	-2.379705	-0.539420
C	-5.382771	-1.036497	-2.211048
C	1.628021	-3.085251	0.007672
C	2.377128	-1.795378	-0.188505
C	2.151574	-0.712631	0.655177
C	3.318868	-1.684030	-1.203396
C	2.861317	0.463562	0.476138
C	4.032235	-0.504116	-1.365411
C	3.809525	0.581032	-0.532696
C	2.418261	2.748207	0.952932
C	1.764000	3.047940	-0.236464
C	2.832034	3.762793	1.807240
C	1.532520	4.377544	-0.563385
C	2.584491	5.084843	1.470857
C	1.938188	5.399973	0.282963
H	-2.812443	-1.227019	-1.473013
H	-2.042656	-2.618554	1.181066
H	-3.400055	-1.015668	2.308364
H	-3.570573	0.648014	1.756063
H	-2.089291	0.130151	2.556776
H	-1.035699	0.364297	-1.052499
H	-0.601355	0.852056	0.587128
H	-2.055246	1.488862	-0.170837
H	-4.475504	-2.503942	0.801530
H	-7.110593	-3.060447	-1.318714
H	-7.520299	-1.603987	-0.440045
H	-6.715316	-2.935521	0.397575
H	-4.828334	-0.100258	-2.133830
H	-6.386253	-0.791695	-2.561007
H	-4.908880	-1.627074	-2.999707
H	1.628765	-3.678762	-0.909019
H	2.101961	-3.684180	0.786296
H	1.424881	-0.769807	1.456885
H	3.494238	-2.517221	-1.872939
H	4.767653	-0.424771	-2.155522
H	4.368894	1.498635	-0.665768
H	1.429929	2.262734	-0.903354
H	3.338236	3.513305	2.731661
H	1.023111	4.611105	-1.489569
H	2.905787	5.871928	2.140985
H	1.750425	6.432836	0.020603

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	1.425252
O1	C10	1.335807
O2	C10	1.206979
O3	C21	1.366035
O3	C18	1.368429
C4	C7	1.508379
C4	C8	1.509732
C4	C5	1.504022
C4	C6	1.520192
C5	H27	1.085716
C5	C9	1.477981
C5	C6	1.507640
C6	H28	1.085252
C6	C10	1.475087
C7	H31	1.092014
C7	H30	1.092094
C7	H29	1.089411
C8	H34	1.092015
C8	H32	1.088610
C8	H33	1.092115
C9	H35	1.086266
C9	C11	1.335748
C11	C12	1.498110
C11	C13	1.505674
C12	H37	1.093421
C12	H36	1.093779
C12	H38	1.090210
C13	H40	1.090585
C13	H39	1.090828
C13	H41	1.093315
C14	C15	1.504466
C14	H43	1.090683
C14	H42	1.092052
C15	C16	1.391048
C15	C17	1.388984
C16	C18	1.385359
C16	H44	1.083553
C17	H45	1.083167
C17	C19	1.388286
C18	C20	1.389476
C19	C20	1.385843
C19	H46	1.082317
C20	H47	1.082865
C21	C23	1.389401
C21	C22	1.390166
C22	C24	1.388635
C22	H48	1.083002
C23	H49	1.083069
C23	C25	1.386451
C24	C26	1.387888
C24	H50	1.082527
C25	C26	1.388563
C25	H51	1.082500
C26	H52	1.082078

Solvation input


CPCM Dielectric	-0.02563531Eh
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	-1117.86887786	Eh
Nuclear Repulsion	2252.36661178	Eh
Electronic Energy	-3370.23548964	Eh
One Electron Energy	-5994.44915219	Eh
Two Electron Energy	2624.21366255	Eh
Potential Energy	-2230.66755470	Eh
Kinetic Energy	1112.79867684	Eh
Virial Ratio	2.00455626
Dispersion correction	-0.025611460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.54616	29.34474	-0.20141
y	-0.92788	1.04457	0.11669
z	-3.04953	3.34912	0.29958
μ [Debye]			0.96432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86887786	Eh
Final Single Point Energy	-1117.89448932
CPCM Dielectric	-0.02563531	Eh
Nuclear Repulsion	2252.36661178	Eh
Dispersion correction	-0.025611460	Eh

Report data

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