Phenothrin_RR_CONF29_octanol

Title:	Phenothrin_RR_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461771
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF29_octanol
O	0.727674	-2.567369	-0.214865
O	-0.180562	-1.781503	1.677823
O	3.111295	2.106484	0.230584
C	-2.854537	-2.445666	0.165684
C	-2.577138	-0.973451	0.107517
C	-1.498381	-1.954336	-0.310600
C	-3.729808	-3.077331	-0.890376
C	-3.005174	-3.096937	1.518448
C	-3.182276	-0.087546	-0.906957
C	-0.279951	-2.081179	0.510880
C	-3.848156	1.047627	-0.668816
C	-4.430876	1.845856	-1.796282
C	-4.103205	1.614135	0.695969
C	2.033809	-2.683272	0.366636
C	2.899127	-1.540444	-0.083500
C	2.595829	-0.241105	0.313114
C	3.991963	-1.767292	-0.911747
C	3.366375	0.817324	-0.144086
C	4.776806	-0.702870	-1.335646
C	4.463922	0.594863	-0.965647
C	1.812681	2.532961	0.326671
C	1.476085	3.316994	1.420290
C	0.872036	2.244180	-0.655702
C	0.186937	3.821067	1.527575
C	-0.414963	2.746097	-0.530399
C	-0.764354	3.534411	0.558760
H	-2.407054	-0.524777	1.080677
H	-1.330279	-2.054144	-1.377460
H	-4.784928	-2.925945	-0.653218
H	-3.554224	-4.154004	-0.937093
H	-3.553874	-2.675239	-1.887459
H	-4.061348	-3.120583	1.794941
H	-2.475574	-2.572277	2.310143
H	-2.649609	-4.129413	1.500394
H	-3.078820	-0.403704	-1.941216
H	-4.008084	2.853952	-1.824507
H	-5.510330	1.970221	-1.671815
H	-4.257388	1.380653	-2.766797
H	-3.985927	2.699890	0.694862
H	-3.449366	1.212118	1.468320
H	-5.133698	1.417319	1.006647
H	2.436088	-3.630218	0.008423
H	1.971693	-2.734222	1.453806
H	1.764529	-0.053336	0.981684
H	4.231273	-2.775265	-1.227432
H	5.628812	-0.882843	-1.978254
H	5.061650	1.429656	-1.309575
H	2.219091	3.533943	2.177601
H	1.135156	1.638885	-1.514401
H	-0.072956	4.435604	2.379926
H	-1.145701	2.523024	-1.297168
H	-1.768794	3.927066	0.646999

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	1.333565
O1	C14	1.434422
O2	C10	1.208900
O3	C21	1.370224
O3	C18	1.366520
C4	C5	1.499250
C4	C8	1.508912
C4	C6	1.519016
C4	C7	1.510087
C5	H27	1.085024
C5	C6	1.516797
C5	C9	1.476542
C6	H28	1.084624
C6	C10	1.474954
C7	H31	1.089406
C7	H29	1.091989
C7	H30	1.091896
C8	H34	1.092135
C8	H32	1.092022
C8	H33	1.087440
C9	H35	1.086439
C9	C11	1.337432
C11	C13	1.499540
C11	C12	1.499304
C12	H36	1.093530
C12	H37	1.093700
C12	H38	1.090143
C13	H39	1.092071
C13	H41	1.094154
C13	H40	1.088875
C14	H42	1.089427
C14	H43	1.090134
C14	C15	1.502482
C15	C17	1.389872
C15	C16	1.391968
C16	H44	1.083191
C16	C18	1.386739
C17	H45	1.083022
C17	C19	1.388763
C18	C20	1.388906
C19	H46	1.082243
C19	C20	1.385246
C20	H47	1.082795
C21	C22	1.387086
C21	C23	1.390419
C22	H48	1.082887
C22	C24	1.388345
C23	C25	1.387079
C23	H49	1.083041
C24	C26	1.387706
C24	H50	1.082452
C25	C26	1.389165
C25	H51	1.082439
C26	H52	1.082065

Solvation input


CPCM Dielectric	-0.02455950Eh
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	-1117.86899645	Eh
Nuclear Repulsion	2311.54703903	Eh
Electronic Energy	-3429.41603548	Eh
One Electron Energy	-6112.83607411	Eh
Two Electron Energy	2683.42003864	Eh
Potential Energy	-2230.66540156	Eh
Kinetic Energy	1112.79640511	Eh
Virial Ratio	2.00455842
Dispersion correction	-0.026711933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.62269	29.94858	-0.67411
y	-3.56903	3.12809	-0.44094
z	-2.95158	2.00766	-0.94393
μ [Debye]			3.15414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86899645	Eh
Final Single Point Energy	-1117.89570838
CPCM Dielectric	-0.0245595	Eh
Nuclear Repulsion	2311.54703903	Eh
Dispersion correction	-0.026711933	Eh

Report data

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