Resmethrin_RR_CONF38_octanol

Title:	Resmethrin_RR_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405246
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_RR_CONF38_octanol
O	1.826373	-2.205617	0.316079
O	1.398494	-1.484349	-1.757054
O	-2.483443	-2.668821	-0.368225
C	1.297194	1.198429	-0.042392
C	2.425288	1.212528	-1.036562
C	2.265284	0.027225	-0.115927
C	1.377036	2.049332	1.201377
C	-0.112599	1.057310	-0.565104
C	3.601782	2.093384	-0.900397
C	1.797269	-1.272255	-0.636817
C	4.133734	2.811633	-1.894013
C	5.340892	3.670258	-1.671081
C	3.574676	2.810085	-3.293440
C	1.072288	-3.408057	0.088172
C	-0.378814	-3.098663	0.179969
C	-1.062332	-2.572984	1.323872
C	-1.295887	-3.127771	-0.814022
C	-2.334519	-2.326641	0.933268
C	-3.491267	-1.688045	1.617760
C	-3.450175	-0.185410	1.461791
C	-2.841552	0.604256	2.433419
C	-3.963145	0.429548	0.323074
C	-2.748342	1.980206	2.273770
C	-3.872058	1.805631	0.161155
C	-3.264297	2.585642	1.136040
H	2.108702	1.026417	-2.058023
H	2.951263	-0.042163	0.722310
H	2.379786	2.094056	1.624948
H	0.712845	1.654994	1.973378
H	1.060603	3.072632	0.988170
H	-0.753172	0.551946	0.162127
H	-0.171328	0.507170	-1.502535
H	-0.537281	2.047045	-0.744376
H	4.065402	2.146293	0.080399
H	5.130758	4.715422	-1.914880
H	5.693138	3.630018	-0.639982
H	6.165962	3.364354	-2.320693
H	2.526275	3.112975	-3.319125
H	4.122670	3.496913	-3.938569
H	3.632344	1.822523	-3.756698
H	1.390706	-4.084296	0.880626
H	1.330347	-3.865090	-0.868363
H	-0.650297	-2.390535	2.304583
H	-1.248297	-3.438720	-1.846303
H	-3.457359	-1.950761	2.676193
H	-4.427277	-2.087743	1.220695
H	-2.436033	0.139158	3.324799
H	-4.441046	-0.169605	-0.443427
H	-2.274865	2.579561	3.041344
H	-4.279779	2.269912	-0.727988
H	-3.194062	3.658573	1.010152

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	C14	1.437514
O1	C10	1.334175
O2	C10	1.207864
O3	C17	1.348947
O3	C18	1.353939
C4	C7	1.509096
C4	C6	1.521290
C4	C5	1.503718
C4	C8	1.510185
C5	C6	1.509342
C5	H26	1.085471
C5	C9	1.476003
C6	H27	1.085368
C6	C10	1.476148
C7	H29	1.092080
C7	H30	1.092122
C7	H28	1.089459
C8	H33	1.091819
C8	H32	1.088522
C8	H31	1.092974
C9	H34	1.086142
C9	C11	1.336461
C11	C12	1.498054
C11	C13	1.506965
C12	H36	1.090349
C12	H35	1.093600
C12	H37	1.093761
C13	H38	1.091580
C13	H39	1.090056
C13	H40	1.092343
C14	H41	1.089345
C14	H42	1.091070
C14	C15	1.486556
C15	C17	1.352734
C15	C16	1.432498
C16	H43	1.079284
C16	C18	1.353409
C17	H44	1.079147
C18	C19	1.488086
C19	H46	1.092490
C19	C20	1.511267
C19	H45	1.091077
C20	C22	1.392116
C20	C21	1.392141
C21	H47	1.084122
C21	C23	1.388313
C22	C24	1.388567
C22	H48	1.083927
C23	H49	1.082856
C23	C25	1.388233
C24	H50	1.082760
C24	C25	1.388593
C25	H51	1.082572

Solvation input


CPCM Dielectric	-0.02554880Eh
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	-1079.75148513	Eh
Nuclear Repulsion	2191.01517593	Eh
Electronic Energy	-3270.76666106	Eh
One Electron Energy	-5821.59337548	Eh
Two Electron Energy	2550.82671442	Eh
Potential Energy	-2154.60252903	Eh
Kinetic Energy	1074.85104390	Eh
Virial Ratio	2.00455918
Dispersion correction	-0.027082670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.15495	-14.18529	-0.03034
y	22.12876	-21.79853	0.33023
z	-3.33665	4.42315	1.08650
μ [Debye]			2.88743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75148513	Eh
Final Single Point Energy	-1079.7785678
CPCM Dielectric	-0.0255488	Eh
Nuclear Repulsion	2191.01517593	Eh
Dispersion correction	-0.027082670	Eh

Report data

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