Resmethrin_RR_CONF146_octanol

Title:	Resmethrin_RR_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405310
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_CONF146_octanol
O	1.614449	-1.868785	-0.841518
O	2.514620	-1.424417	1.156018
O	-1.744861	-0.541404	1.751212
C	4.849038	-0.174987	-0.554961
C	3.899330	0.891236	-0.134781
C	3.362137	-0.357665	-0.814012
C	5.684390	0.037374	-1.794846
C	5.552077	-0.992082	0.500793
C	3.788522	2.202935	-0.822768
C	2.490911	-1.258310	-0.041605
C	2.633171	2.831063	-1.056165
C	2.585030	4.154100	-1.755376
C	1.302192	2.254668	-0.671270
C	0.543768	-2.600636	-0.227892
C	-0.470334	-1.668699	0.330138
C	-1.251255	-0.712657	-0.397994
C	-0.811220	-1.507035	1.628560
C	-2.003911	-0.054851	0.514506
C	-3.039523	1.005231	0.397377
C	-4.437705	0.444145	0.507936
C	-5.189217	0.194913	-0.636302
C	-4.984184	0.131113	1.750216
C	-6.459749	-0.357962	-0.544865
C	-6.252160	-0.425139	1.844237
C	-6.993800	-0.673467	0.696614
H	3.703491	0.914617	0.935376
H	3.067275	-0.237386	-1.850268
H	6.598759	0.584796	-1.555741
H	5.155231	0.597424	-2.566222
H	5.979127	-0.920591	-2.227708
H	4.993332	-1.063609	1.431117
H	6.516261	-0.535535	0.734132
H	5.748008	-2.006376	0.147134
H	4.714550	2.678289	-1.135179
H	3.573188	4.495029	-2.064286
H	1.952460	4.102398	-2.645908
H	2.147586	4.922682	-1.112746
H	1.367141	1.533029	0.140822
H	0.611072	3.040015	-0.360175
H	0.836442	1.751895	-1.522650
H	0.917638	-3.286951	0.533500
H	0.125162	-3.197481	-1.037628
H	-1.251786	-0.545574	-1.464021
H	-0.480407	-1.985832	2.537141
H	-2.911247	1.494945	-0.568815
H	-2.877738	1.769557	1.162499
H	-4.777438	0.436304	-1.609443
H	-4.418491	0.327151	2.653533
H	-7.032164	-0.542098	-1.445271
H	-6.663416	-0.662433	2.817223
H	-7.983743	-1.105164	0.770248

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	1.334439
O1	C14	1.434748
O2	C10	1.209320
O3	C17	1.348767
O3	C18	1.353988
C4	C7	1.510041
C4	C6	1.520314
C4	C8	1.508816
C4	C5	1.488398
C5	H26	1.088180
C5	C9	1.485314
C5	C6	1.519765
C6	C10	1.472008
C6	H27	1.084084
C7	H28	1.092205
C7	H30	1.091758
C7	H29	1.090269
C8	H32	1.092032
C8	H33	1.091905
C8	H31	1.087573
C9	C11	1.335610
C9	H34	1.086780
C11	C13	1.500627
C11	C12	1.497211
C12	H35	1.090007
C12	H37	1.093183
C12	H36	1.093556
C13	H38	1.088336
C13	H39	1.091420
C13	H40	1.092955
C14	H41	1.091112
C14	C15	1.486037
C14	H42	1.089554
C15	C16	1.433189
C15	C17	1.352124
C16	H43	1.079042
C16	C18	1.353461
C17	H44	1.078983
C18	C19	1.486602
C19	H46	1.093517
C19	C20	1.510614
C19	H45	1.090780
C20	C22	1.392799
C20	C21	1.391462
C21	H47	1.083898
C21	C23	1.388626
C22	C24	1.387811
C22	H48	1.083707
C23	C25	1.387813
C23	H49	1.082726
C24	C25	1.388789
C24	H50	1.082655
C25	H51	1.082484

Solvation input


CPCM Dielectric	-0.02482918Eh
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	-1079.75221581	Eh
Nuclear Repulsion	2108.82320475	Eh
Electronic Energy	-3188.57542055	Eh
One Electron Energy	-5656.89521785	Eh
Two Electron Energy	2468.31979730	Eh
Potential Energy	-2154.62670885	Eh
Kinetic Energy	1074.87449304	Eh
Virial Ratio	2.00453795
Dispersion correction	-0.024486738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.76351	-19.01008	-0.24657
y	12.32478	-11.89362	0.43117
z	-9.29459	8.07822	-1.21636
μ [Debye]			3.33958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75221581	Eh
Final Single Point Energy	-1079.77670254
CPCM Dielectric	-0.02482918	Eh
Nuclear Repulsion	2108.82320475	Eh
Dispersion correction	-0.024486738	Eh

Report data

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