Phenothrin_RS_CONF385_octanol

Title:	Phenothrin_RS_CONF385_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416931
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_RS_CONF385_octanol
O	-1.899357	1.748635	-1.103433
O	-1.489120	1.219230	1.025323
O	2.704735	-0.030192	-2.028121
C	-2.207640	-1.656207	-0.101011
C	-3.379495	-1.171028	0.679507
C	-2.763243	-0.263439	-0.375500
C	-2.460538	-2.669386	-1.191659
C	-0.862192	-1.825381	0.560270
C	-3.311164	-0.901042	2.138187
C	-1.994259	0.944142	-0.035635
C	-4.076506	-0.024096	2.790622
C	-3.972001	0.151395	4.274323
C	-5.057557	0.876272	2.105568
C	-1.056070	2.889795	-0.983745
C	0.396797	2.521129	-0.852343
C	0.904278	1.390973	-1.486492
C	1.249005	3.323312	-0.104416
C	2.246936	1.076235	-1.361949
C	2.597554	3.008243	-0.004998
C	3.108918	1.882425	-0.629583
C	3.360741	-1.008484	-1.336787
C	4.252907	-1.789823	-2.060994
C	3.132592	-1.263783	0.010836
C	4.919368	-2.829676	-1.430967
C	3.814534	-2.303569	0.628591
C	4.709100	-3.089893	-0.083194
H	-4.336288	-1.567387	0.347106
H	-3.321744	-0.175017	-1.300427
H	-1.700616	-2.603528	-1.973084
H	-3.434852	-2.529296	-1.661779
H	-2.432092	-3.683402	-0.786724
H	-0.790881	-2.821504	1.002207
H	-0.659670	-1.104536	1.348276
H	-0.062336	-1.742464	-0.178935
H	-2.606538	-1.497161	2.711314
H	-3.715061	1.183331	4.528900
H	-3.216428	-0.500086	4.713788
H	-4.925776	-0.059059	4.765628
H	-6.031327	0.844489	2.600556
H	-5.209205	0.629301	1.056058
H	-4.721103	1.916028	2.155340
H	-1.369464	3.523871	-0.151316
H	-1.222722	3.452113	-1.903638
H	0.264942	0.742314	-2.073817
H	0.859667	4.195044	0.407274
H	3.257081	3.641405	0.574225
H	4.159967	1.635502	-0.545361
H	4.419224	-1.583512	-3.111102
H	2.429923	-0.670055	0.581898
H	5.614091	-3.434755	-1.999327
H	3.636724	-2.498003	1.678585
H	5.237794	-3.896656	0.406975

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	1.340301
O1	C14	1.423975
O2	C10	1.206843
O3	C21	1.365775
O3	C18	1.370236
C4	C8	1.508689
C4	C5	1.489245
C4	C7	1.509968
C4	C6	1.524415
C5	C9	1.485028
C5	H27	1.087678
C5	C6	1.522013
C6	H28	1.084081
C6	C10	1.471427
C7	H29	1.091991
C7	H31	1.092250
C7	H30	1.090837
C8	H33	1.087008
C8	H32	1.092087
C8	H34	1.092277
C9	C11	1.334337
C9	H35	1.086430
C11	C12	1.497694
C11	C13	1.497472
C12	H36	1.093490
C12	H38	1.093324
C12	H37	1.090159
C13	H40	1.088790
C13	H41	1.093970
C13	H39	1.092818
C14	H42	1.092340
C14	H43	1.090953
C14	C15	1.504661
C15	C16	1.391738
C15	C17	1.388939
C16	C18	1.384667
C16	H44	1.083725
C17	H45	1.083202
C17	C19	1.388430
C18	C20	1.388998
C19	H46	1.082298
C19	C20	1.385303
C20	H47	1.082944
C21	C23	1.390438
C21	C22	1.389578
C22	H48	1.083029
C22	C24	1.386506
C23	C25	1.388460
C23	H49	1.082760
C24	C26	1.388675
C24	H50	1.082494
C25	H51	1.082547
C25	C26	1.387513
C26	H52	1.081966

Solvation input


CPCM Dielectric	-0.02638481Eh
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	-1117.86589750	Eh
Nuclear Repulsion	2296.99522413	Eh
Electronic Energy	-3414.86112162	Eh
One Electron Energy	-6084.17747046	Eh
Two Electron Energy	2669.31634884	Eh
Potential Energy	-2230.67561631	Eh
Kinetic Energy	1112.80971881	Eh
Virial Ratio	2.00454361
Dispersion correction	-0.026486458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.47301	19.09259	-0.38041
y	-8.41228	8.39429	-0.01799
z	12.80629	-13.02645	-0.22016
μ [Debye]			1.11813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8658975	Eh
Final Single Point Energy	-1117.89238396
CPCM Dielectric	-0.02638481	Eh
Nuclear Repulsion	2296.99522413	Eh
Dispersion correction	-0.026486458	Eh

Report data

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