Resmethrin_RR_CONF645_octanol

Title:	Resmethrin_RR_CONF645_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405185
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_CONF645_octanol
O	1.456387	-2.085944	-0.702372
O	2.039227	-1.182984	1.257869
O	-2.306613	-2.029136	1.620993
C	4.139877	0.246116	-0.638753
C	3.078340	1.205133	-0.191539
C	2.669947	-0.117292	-0.791410
C	4.879420	0.524347	-1.923625
C	4.993895	-0.421586	0.409596
C	2.780665	2.461854	-0.921994
C	2.036676	-1.152491	0.049228
C	3.186308	3.678112	-0.546956
C	2.814740	4.899217	-1.332147
C	4.032570	3.935735	0.662356
C	0.761506	-3.152257	-0.034899
C	-0.602395	-2.739562	0.391308
C	-1.780968	-2.689267	-0.423031
C	-0.990840	-2.322161	1.619538
C	-2.784990	-2.256027	0.374186
C	-4.223524	-1.977429	0.129911
C	-4.536423	-0.500399	0.176297
C	-5.170763	0.063893	1.277563
C	-4.169098	0.325789	-0.883643
C	-5.438285	1.427158	1.318818
C	-4.435566	1.686205	-0.846239
C	-5.072186	2.241894	0.257206
H	2.963012	1.256823	0.887314
H	2.307665	-0.090317	-1.814131
H	4.239995	0.960197	-2.690702
H	5.304250	-0.395111	-2.331092
H	5.703948	1.218881	-1.749064
H	5.314133	-1.415060	0.086896
H	4.491319	-0.525248	1.369454
H	5.894944	0.172694	0.578318
H	2.182601	2.374006	-1.824963
H	2.263994	5.611983	-0.712109
H	3.705138	5.425178	-1.687392
H	2.196769	4.661256	-2.198124
H	3.519715	4.598370	1.364772
H	4.309595	3.029535	1.198929
H	4.957160	4.446496	0.379800
H	1.347713	-3.524467	0.805709
H	0.703760	-3.945901	-0.778429
H	-1.863619	-2.951719	-1.466781
H	-0.464583	-2.200200	2.553538
H	-4.838253	-2.510156	0.860991
H	-4.477941	-2.384486	-0.850450
H	-5.463352	-0.566361	2.109485
H	-3.672063	-0.100618	-1.747894
H	-5.934892	1.851387	2.182518
H	-4.148945	2.313735	-1.680905
H	-5.283047	3.303400	0.286567

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	1.331530
O1	C14	1.437151
O2	C10	1.209028
O3	C18	1.354567
O3	C17	1.348008
C4	C5	1.498858
C4	C6	1.521862
C4	C7	1.508387
C4	C8	1.508048
C5	C6	1.508455
C5	H26	1.086230
C5	C9	1.483753
C6	C10	1.476259
C6	H27	1.085327
C7	H30	1.092106
C7	H28	1.089604
C7	H29	1.091748
C8	H33	1.092486
C8	H31	1.092556
C8	H32	1.088419
C9	C11	1.335846
C9	H34	1.086624
C11	C13	1.498321
C11	C12	1.498561
C12	H36	1.093454
C12	H37	1.090151
C12	H35	1.093528
C13	H40	1.093426
C13	H39	1.088968
C13	H38	1.093386
C14	H42	1.089056
C14	C15	1.487345
C14	H41	1.090321
C15	C17	1.354128
C15	C16	1.433427
C16	C18	1.353260
C16	H43	1.079410
C17	H44	1.078970
C18	C19	1.485486
C19	C20	1.510521
C19	H46	1.091573
C19	H45	1.093695
C20	C22	1.393193
C20	C21	1.390539
C21	C23	1.389878
C21	H47	1.083938
C22	H48	1.084342
C22	C24	1.386772
C23	C25	1.387387
C23	H49	1.082851
C24	C25	1.389844
C24	H50	1.082872
C25	H51	1.082645

Solvation input


CPCM Dielectric	-0.02550520Eh
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	-1079.75449646	Eh
Nuclear Repulsion	2069.81052235	Eh
Electronic Energy	-3149.56501882	Eh
One Electron Energy	-5579.18169375	Eh
Two Electron Energy	2429.61667494	Eh
Potential Energy	-2154.60777046	Eh
Kinetic Energy	1074.85327400	Eh
Virial Ratio	2.00455990
Dispersion correction	-0.022132633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.82557	-23.69657	0.12900
y	19.22696	-19.23693	-0.00998
z	-6.80517	5.70898	-1.09619
μ [Debye]			2.80563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75449646	Eh
Final Single Point Energy	-1079.7766291
CPCM Dielectric	-0.0255052	Eh
Nuclear Repulsion	2069.81052235	Eh
Dispersion correction	-0.022132633	Eh

Report data

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