Resmethrin_RS_CONF601_octanol

Title:	Resmethrin_RS_CONF601_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408962
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF601_octanol
O	2.405138	2.311361	-0.300910
O	1.372219	0.931111	-1.720396
O	-1.439060	2.617711	1.379048
C	2.205354	-0.798507	0.925586
C	2.786956	-1.412487	-0.316027
C	2.924015	0.072068	-0.094857
C	0.705556	-0.715755	1.069547
C	2.922375	-1.017028	2.234195
C	1.940309	-2.033174	-1.371617
C	2.153536	1.105483	-0.816950
C	1.371494	-3.236130	-1.252923
C	0.556262	-3.827456	-2.362544
C	1.493781	-4.096843	-0.032932
C	1.507374	3.380607	-0.644934
C	0.151409	3.113289	-0.086439
C	-1.025478	2.709151	-0.791964
C	-0.168064	3.041321	1.228083
C	-1.956371	2.412630	0.144155
C	-3.293337	1.768601	0.060073
C	-3.148379	0.275100	0.247913
C	-2.822298	-0.536198	-0.836278
C	-3.253633	-0.302582	1.509427
C	-2.606517	-1.895842	-0.665365
C	-3.041003	-1.664462	1.683431
C	-2.714508	-2.464996	0.597356
H	3.727477	-1.932939	-0.147729
H	3.902162	0.416783	0.224521
H	0.328300	-1.643950	1.504127
H	0.422392	0.095586	1.743661
H	0.182278	-0.568124	0.127056
H	4.001429	-1.103779	2.099069
H	2.739397	-0.191781	2.925997
H	2.573670	-1.933044	2.716972
H	1.807086	-1.493809	-2.301625
H	0.990199	-4.767534	-2.714679
H	0.472706	-3.155476	-3.216782
H	-0.454828	-4.066255	-2.020901
H	2.080581	-3.639982	0.762207
H	1.961812	-5.053328	-0.282918
H	0.508138	-4.337853	0.374214
H	1.470787	3.529084	-1.725126
H	1.961816	4.265112	-0.201187
H	-1.146115	2.625245	-1.860577
H	0.388325	3.246292	2.130073
H	-3.721522	1.985807	-0.919413
H	-3.971253	2.186057	0.808199
H	-2.730588	-0.099120	-1.824054
H	-3.506362	0.314449	2.363900
H	-2.352738	-2.511299	-1.519447
H	-3.129801	-2.099462	2.670995
H	-2.548768	-3.526257	0.732983

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	1.335568
O1	C14	1.437922
O2	C10	1.207094
O3	C17	1.348209
O3	C18	1.354485
C4	C6	1.521735
C4	C7	1.508962
C4	C8	1.508088
C4	C5	1.502277
C5	C9	1.488736
C5	H26	1.088014
C5	C6	1.507184
C6	H27	1.085174
C6	C10	1.477499
C7	H29	1.092193
C7	H28	1.092121
C7	H30	1.088074
C8	H31	1.090936
C8	H32	1.092293
C8	H33	1.092591
C9	H34	1.083318
C9	C11	1.335942
C11	C12	1.498509
C11	C13	1.498052
C12	H36	1.090074
C12	H35	1.093639
C12	H37	1.093640
C13	H39	1.093805
C13	H38	1.088716
C13	H40	1.093319
C14	H42	1.088934
C14	H41	1.090962
C14	C15	1.490643
C15	C16	1.430439
C15	C17	1.354699
C16	H43	1.078669
C16	C18	1.353073
C17	H44	1.079429
C18	C19	1.486379
C19	C20	1.512231
C19	H45	1.090832
C19	H46	1.092489
C20	C21	1.392840
C20	C22	1.391479
C21	H47	1.084043
C21	C23	1.387229
C22	C24	1.389319
C22	H48	1.083847
C23	C25	1.389267
C23	H49	1.082888
C24	C25	1.388169
C24	H50	1.082771
C25	H51	1.082654

Solvation input


CPCM Dielectric	-0.02608412Eh
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	-1079.74474726	Eh
Nuclear Repulsion	2282.96340528	Eh
Electronic Energy	-3362.70815255	Eh
One Electron Energy	-6006.06570343	Eh
Two Electron Energy	2643.35755089	Eh
Potential Energy	-2154.60554438	Eh
Kinetic Energy	1074.86079711	Eh
Virial Ratio	2.00454380
Dispersion correction	-0.030839382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35978	-5.14611	0.21367
y	-21.67446	21.61294	-0.06152
z	2.48199	-1.66134	0.82065
μ [Debye]			2.16113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74474726	Eh
Final Single Point Energy	-1079.77558665
CPCM Dielectric	-0.02608412	Eh
Nuclear Repulsion	2282.96340528	Eh
Dispersion correction	-0.030839382	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License