Resmethrin_RR_CONF766_water

Title:	Resmethrin_RR_CONF766_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463266
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF766_water
O	1.555527	-1.817748	-0.231797
O	1.835378	-0.051989	1.114711
O	-2.898369	-1.703045	-0.486628
C	4.566418	0.125258	-0.428200
C	3.618497	1.159543	-0.952125
C	3.164168	-0.278620	-0.861858
C	5.685789	-0.350436	-1.321070
C	4.948764	0.161743	1.030684
C	3.789009	1.780886	-2.288259
C	2.133751	-0.669504	0.115769
C	4.255509	3.013656	-2.507558
C	4.386794	3.558538	-3.897143
C	4.693006	3.944748	-1.419068
C	0.525219	-2.360247	0.615226
C	-0.817016	-1.809822	0.288539
C	-1.364157	-0.517016	0.588862
C	-1.796186	-2.477128	-0.365240
C	-2.623412	-0.505335	0.095139
C	-3.710399	0.506494	0.123933
C	-4.818507	0.105398	1.067556
C	-5.932672	-0.589822	0.607678
C	-4.718909	0.392395	2.426525
C	-6.928673	-0.991012	1.488984
C	-5.713478	-0.004537	3.308806
C	-6.822072	-0.700020	2.842109
H	3.204294	1.806411	-0.184349
H	3.125604	-0.824687	-1.798294
H	6.521663	0.351460	-1.286009
H	5.380417	-0.450116	-2.362245
H	6.056055	-1.321902	-0.988398
H	5.127352	-0.843313	1.419564
H	4.203214	0.641965	1.660512
H	5.877880	0.724612	1.144087
H	3.517564	1.173771	-3.147507
H	5.423872	3.825822	-4.116302
H	4.054820	2.845935	-4.652267
H	3.801476	4.474193	-4.016794
H	4.114226	4.871829	-1.442395
H	4.603280	3.518241	-0.421389
H	5.737757	4.232423	-1.562569
H	0.779695	-2.206601	1.664582
H	0.544448	-3.431988	0.422223
H	-0.888957	0.296872	1.112171
H	-1.850638	-3.470760	-0.783285
H	-4.110942	0.657938	-0.881742
H	-3.273389	1.454574	0.439747
H	-6.025657	-0.815702	-0.448009
H	-3.855474	0.933279	2.796506
H	-7.790170	-1.530450	1.116736
H	-5.624510	0.231467	4.361465
H	-7.598939	-1.009838	3.528869

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	1.439892
O1	C10	1.331769
O2	C10	1.211708
O3	C17	1.352312
O3	C18	1.359619
C4	C5	1.497597
C4	C8	1.508596
C4	C7	1.508805
C4	C6	1.522328
C5	C9	1.483373
C5	H26	1.086040
C5	C6	1.510919
C6	H27	1.084707
C6	C10	1.473195
C7	H28	1.092050
C7	H30	1.091565
C7	H29	1.089602
C8	H33	1.092217
C8	H31	1.092364
C8	H32	1.087723
C9	C11	1.336202
C9	H34	1.086544
C11	C12	1.498359
C11	C13	1.497714
C12	H35	1.093162
C12	H36	1.090056
C12	H37	1.093315
C13	H39	1.088725
C13	H40	1.093094
C13	H38	1.093165
C14	H42	1.089150
C14	H41	1.090648
C14	C15	1.487040
C15	C17	1.353329
C15	C16	1.435585
C16	C18	1.352635
C16	H43	1.077999
C17	H44	1.079366
C18	C19	1.485317
C19	C20	1.509704
C19	H46	1.090675
C19	H45	1.093047
C20	C22	1.392510
C20	C21	1.391468
C21	C23	1.389126
C21	H47	1.083579
C22	H48	1.083956
C22	C24	1.387495
C23	C25	1.388160
C23	H49	1.082469
C24	C25	1.389418
C24	H50	1.082453
C25	H51	1.082196

Solvation input


CPCM Dielectric	-0.02962718Eh
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	-1079.74048958	Eh
Nuclear Repulsion	2030.11320853	Eh
Electronic Energy	-3109.85369811	Eh
One Electron Energy	-5499.76180153	Eh
Two Electron Energy	2389.90810342	Eh
Potential Energy	-2154.58042635	Eh
Kinetic Energy	1074.83993678	Eh
Virial Ratio	2.00455933
Dispersion correction	-0.021988794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.32984	-28.73115	0.59869
y	15.00678	-15.12869	-0.12191
z	-8.22799	7.55136	-0.67663
μ [Debye]			2.31725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74048958	Eh
Final Single Point Energy	-1079.76247837
CPCM Dielectric	-0.02962718	Eh
Nuclear Repulsion	2030.11320853	Eh
Dispersion correction	-0.021988794	Eh

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