Phenothrin_RS_CONF193_water

Title:	Phenothrin_RS_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409998
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_CONF193_water
O	-1.796267	1.682755	-0.778412
O	-1.073167	0.720696	1.105701
O	2.995248	0.569092	-1.988989
C	-1.966680	-1.904208	-0.414568
C	-3.050447	-1.546767	0.539374
C	-2.505727	-0.479742	-0.407262
C	-2.344525	-2.712203	-1.633427
C	-0.571508	-2.199000	0.074132
C	-2.847839	-1.507306	2.010002
C	-1.720328	0.658760	0.085719
C	-3.565695	-0.766482	2.857521
C	-3.335276	-0.826821	4.336290
C	-4.625262	0.193973	2.414776
C	-1.089866	2.875426	-0.468367
C	0.399004	2.777180	-0.668691
C	1.010189	1.673839	-1.245837
C	1.181080	3.865374	-0.283880
C	2.389975	1.661097	-1.407646
C	2.551847	3.848636	-0.476387
C	3.172936	2.736986	-1.032670
C	2.962895	-0.624177	-1.313015
C	3.048503	-1.779296	-2.080751
C	2.891588	-0.700663	0.073021
C	3.074044	-3.016287	-1.454113
C	2.914553	-1.947326	0.684338
C	3.005334	-3.108544	-0.069932
H	-4.044873	-1.864772	0.236286
H	-3.145834	-0.234243	-1.246130
H	-2.306979	-3.779971	-1.409156
H	-1.655004	-2.521787	-2.457845
H	-3.352367	-2.480028	-1.978940
H	-0.479877	-3.263504	0.298158
H	-0.289443	-1.653593	0.970737
H	0.158098	-1.965338	-0.703692
H	-2.081057	-2.159707	2.417820
H	-3.072836	0.157668	4.732024
H	-2.537720	-1.520792	4.600757
H	-4.241908	-1.137291	4.861980
H	-5.567032	0.001843	2.934495
H	-4.819794	0.157684	1.344479
H	-4.339452	1.218766	2.667228
H	-1.310516	3.203772	0.550234
H	-1.501499	3.626484	-1.143088
H	0.438938	0.816441	-1.581539
H	0.710886	4.732012	0.165255
H	3.148366	4.699986	-0.176403
H	4.245994	2.708510	-1.170034
H	3.100037	-1.707045	-3.159825
H	2.827306	0.193334	0.679807
H	3.141918	-3.913043	-2.055973
H	2.860537	-2.004338	1.763705
H	3.020898	-4.075173	0.415268

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	1.342034
O1	C14	1.420420
O2	C10	1.209552
O3	C21	1.371816
O3	C18	1.377240
C4	C8	1.507393
C4	C6	1.523065
C4	C5	1.487387
C4	C7	1.510377
C5	C6	1.526886
C5	C9	1.485043
C5	H27	1.087140
C6	C10	1.468356
C6	H28	1.083377
C7	H29	1.091712
C7	H31	1.090427
C7	H30	1.091496
C8	H33	1.086706
C8	H32	1.091674
C8	H34	1.091757
C9	H35	1.086231
C9	C11	1.335075
C11	C12	1.497829
C11	C13	1.497057
C12	H38	1.093034
C12	H37	1.089786
C12	H36	1.093023
C13	H41	1.093444
C13	H40	1.088437
C13	H39	1.092681
C14	H43	1.090311
C14	H42	1.092724
C14	C15	1.505495
C15	C17	1.394234
C15	C16	1.387085
C16	C18	1.389300
C16	H44	1.083584
C17	C19	1.384320
C17	H45	1.083451
C18	C20	1.382451
C19	H46	1.081953
C19	C20	1.389593
C20	H47	1.082189
C21	C23	1.389975
C21	C22	1.389621
C22	C24	1.386894
C22	H48	1.082717
C23	C25	1.388670
C23	H49	1.082383
C24	H50	1.082134
C24	C26	1.388953
C25	H51	1.082221
C25	C26	1.387657
C26	H52	1.081681

Solvation input


CPCM Dielectric	-0.03260139Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85349375	Eh
Nuclear Repulsion	2344.27824715	Eh
Electronic Energy	-3462.13174090	Eh
One Electron Energy	-6179.13781962	Eh
Two Electron Energy	2717.00607872	Eh
Potential Energy	-2230.64757886	Eh
Kinetic Energy	1112.79408511	Eh
Virial Ratio	2.00454658
Dispersion correction	-0.028287708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.26483	18.20652	-1.05832
y	-11.98192	12.10564	0.12372
z	11.75885	-11.94288	-0.18403
μ [Debye]			2.74845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85349375	Eh
Final Single Point Energy	-1117.88178146
CPCM Dielectric	-0.03260139	Eh
Nuclear Repulsion	2344.27824715	Eh
Dispersion correction	-0.028287708	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License