Phenothrin_RR_CONF13_octanol

Title:	Phenothrin_RR_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417477
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_CONF13_octanol
O	0.703776	-2.297124	-1.264072
O	0.195787	-2.318131	0.912104
O	3.037616	2.073032	-0.157194
C	-2.742453	-2.325202	-0.247268
C	-2.392097	-0.947912	0.229177
C	-1.449919	-1.669953	-0.707473
C	-3.806086	-2.483838	-1.305406
C	-2.719874	-3.460088	0.745574
C	-3.094036	0.262288	-0.259812
C	-0.129560	-2.122689	-0.234115
C	-3.918605	1.029636	0.458904
C	-4.550051	2.250968	-0.137111
C	-4.280677	0.767393	1.888311
C	2.046447	-2.674596	-0.976109
C	2.834510	-1.579818	-0.310893
C	2.546497	-0.243893	-0.558085
C	3.892060	-1.910705	0.530006
C	3.291651	0.747430	0.066447
C	4.652273	-0.910799	1.117248
C	4.350619	0.425853	0.901571
C	1.746371	2.524426	-0.131443
C	1.411753	3.535450	-1.021508
C	0.809209	2.041784	0.775424
C	0.129601	4.066288	-1.002716
C	-0.470050	2.577377	0.777041
C	-0.819199	3.586652	-0.110782
H	-2.053264	-0.911309	1.260169
H	-1.459076	-1.333315	-1.738912
H	-3.769615	-1.698616	-2.059447
H	-4.800381	-2.463700	-0.854739
H	-3.696157	-3.440425	-1.819709
H	-2.044100	-3.289183	1.580286
H	-2.434897	-4.398936	0.266779
H	-3.719668	-3.597573	1.161808
H	-2.910030	0.542905	-1.293227
H	-5.641216	2.180346	-0.116932
H	-4.242534	2.412211	-1.170396
H	-4.291306	3.146089	0.435383
H	-5.364810	0.675727	1.996312
H	-3.981250	1.603465	2.526062
H	-3.834149	-0.138963	2.293352
H	2.477456	-2.911484	-1.949456
H	2.073885	-3.586755	-0.376247
H	1.738312	0.032192	-1.225188
H	4.117442	-2.950997	0.731459
H	5.473710	-1.172561	1.771522
H	4.925105	1.209891	1.378499
H	2.151979	3.904552	-1.720470
H	1.065615	1.258401	1.477730
H	-0.127045	4.855051	-1.698219
H	-1.196245	2.201651	1.485998
H	-1.819494	3.999390	-0.102817

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	1.336296
O1	C14	1.424139
O2	C10	1.207421
O3	C18	1.368126
O3	C21	1.368113
C4	C5	1.498892
C4	C8	1.508049
C4	C6	1.520455
C4	C7	1.508687
C5	H27	1.085860
C5	C6	1.512070
C5	C9	1.482030
C6	H28	1.085023
C6	C10	1.473901
C7	H31	1.091628
C7	H30	1.091847
C7	H29	1.089257
C8	H34	1.091669
C8	H33	1.091738
C8	H32	1.087485
C9	H35	1.086531
C9	C11	1.336147
C11	C13	1.497689
C11	C12	1.498536
C12	H38	1.093590
C12	H37	1.090066
C12	H36	1.093634
C13	H41	1.088543
C13	H40	1.093343
C13	H39	1.093349
C14	H42	1.090545
C14	H43	1.092072
C14	C15	1.504026
C15	C16	1.388795
C15	C17	1.391046
C16	H44	1.083703
C16	C18	1.388530
C17	H45	1.083323
C17	C19	1.386575
C18	C20	1.386455
C19	H46	1.082290
C19	C20	1.387137
C20	H47	1.082687
C21	C22	1.387932
C21	C23	1.390548
C22	C24	1.387824
C22	H48	1.082921
C23	H49	1.082897
C23	C25	1.386855
C24	C26	1.387739
C24	H50	1.082469
C25	C26	1.388802
C25	H51	1.082196
C26	H52	1.082130

Solvation input


CPCM Dielectric	-0.02579088Eh
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	-1117.86984706	Eh
Nuclear Repulsion	2330.57287082	Eh
Electronic Energy	-3448.44271788	Eh
One Electron Energy	-6150.97652459	Eh
Two Electron Energy	2702.53380671	Eh
Potential Energy	-2230.68500080	Eh
Kinetic Energy	1112.81515374	Eh
Virial Ratio	2.00454226
Dispersion correction	-0.027782871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.05922	30.14135	-0.91787
y	-3.48155	3.19797	-0.28358
z	2.09636	-2.74147	-0.64511
μ [Debye]			2.94133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86984706	Eh
Final Single Point Energy	-1117.89762993
CPCM Dielectric	-0.02579088	Eh
Nuclear Repulsion	2330.57287082	Eh
Dispersion correction	-0.027782871	Eh

Report data

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