Phenothrin_RS_CONF238_water

Title:	Phenothrin_RS_CONF238_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409982
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_CONF238_water
O	-2.392267	1.832317	-1.446161
O	-1.753749	-0.303243	-1.555905
O	3.275499	0.444660	-1.285400
C	-4.424618	-1.034971	-0.191028
C	-3.586000	-0.528859	0.932030
C	-3.740294	0.303643	-0.355360
C	-5.922471	-0.936238	-0.009707
C	-4.022844	-2.249863	-0.991432
C	-2.282185	-1.119964	1.313189
C	-2.544629	0.530278	-1.177153
C	-1.433614	-0.549345	2.173862
C	-0.154159	-1.215704	2.574249
C	-1.701469	0.777354	2.821994
C	-1.177930	2.227368	-2.093858
C	0.013197	2.049050	-1.194155
C	1.106098	1.305735	-1.622048
C	0.022510	2.610025	0.079441
C	2.201859	1.142120	-0.789080
C	1.120340	2.429022	0.908154
C	2.219658	1.697639	0.482788
C	3.858605	-0.525300	-0.508828
C	5.234986	-0.670105	-0.607451
C	3.111906	-1.368699	0.305194
C	5.869239	-1.669354	0.116894
C	3.762029	-2.355551	1.032395
C	5.139187	-2.510403	0.945367
H	-4.139144	-0.090782	1.757318
H	-4.379860	1.173023	-0.259457
H	-6.428467	-0.873650	-0.974700
H	-6.205786	-0.058974	0.573085
H	-6.303775	-1.817414	0.509267
H	-4.409772	-2.180777	-2.009364
H	-4.462920	-3.138741	-0.535745
H	-2.951677	-2.413583	-1.055445
H	-2.021339	-2.086185	0.893839
H	-0.104708	-1.345817	3.658672
H	0.706281	-0.598731	2.300303
H	-0.032888	-2.194721	2.110797
H	-0.772329	1.313160	3.017352
H	-2.192383	0.644396	3.789357
H	-2.337451	1.423357	2.219041
H	-1.327565	3.280146	-2.330780
H	-1.045932	1.690403	-3.034955
H	1.104992	0.848211	-2.604264
H	-0.822789	3.189535	0.429041
H	1.127509	2.869799	1.896267
H	3.075796	1.570131	1.132885
H	5.803179	-0.008342	-1.248380
H	2.035786	-1.268672	0.371830
H	6.942648	-1.780791	0.038620
H	3.180872	-3.011295	1.667209
H	5.638114	-3.282465	1.515262

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	1.338240
O1	C14	1.431849
O2	C10	1.209835
O3	C21	1.372552
O3	C18	1.373130
C4	C7	1.512015
C4	C5	1.490198
C4	C8	1.509315
C4	C6	1.512346
C5	H27	1.085808
C5	C9	1.481425
C5	C6	1.540857
C6	H28	1.083542
C6	C10	1.468442
C7	H31	1.091420
C7	H29	1.091403
C7	H30	1.090645
C8	H34	1.085496
C8	H32	1.091179
C8	H33	1.091523
C9	C11	1.336577
C9	H35	1.085117
C11	C13	1.500650
C11	C12	1.497114
C12	H37	1.093645
C12	H38	1.089940
C12	H36	1.093320
C13	H39	1.090208
C13	H40	1.092916
C13	H41	1.088736
C14	H42	1.089433
C14	H43	1.091521
C14	C15	1.503345
C15	C16	1.389260
C15	C17	1.391699
C16	C18	1.386109
C16	H44	1.083549
C17	C19	1.387356
C17	H45	1.082858
C18	C20	1.388008
C19	H46	1.081990
C19	C20	1.387212
C20	H47	1.082523
C21	C22	1.387487
C21	C23	1.389789
C22	C24	1.387606
C22	H48	1.082388
C23	C25	1.387573
C23	H49	1.082811
C24	H50	1.082013
C24	C26	1.388059
C25	H51	1.082004
C25	C26	1.388567
C26	H52	1.081567

Solvation input


CPCM Dielectric	-0.03202649Eh
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	-1117.85239413	Eh
Nuclear Repulsion	2325.58703126	Eh
Electronic Energy	-3443.43942539	Eh
One Electron Energy	-6141.65529002	Eh
Two Electron Energy	2698.21586463	Eh
Potential Energy	-2230.66770431	Eh
Kinetic Energy	1112.81531018	Eh
Virial Ratio	2.00452643
Dispersion correction	-0.028582512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.91604	18.15614	-0.75991
y	-7.85288	8.53224	0.67935
z	13.24814	-11.99530	1.25283
μ [Debye]			4.10527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85239413	Eh
Final Single Point Energy	-1117.88097664
CPCM Dielectric	-0.03202649	Eh
Nuclear Repulsion	2325.58703126	Eh
Dispersion correction	-0.028582512	Eh

Report data

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