Resmethrin_RR_CONF286_octanol

Title:	Resmethrin_RR_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445377
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_CONF286_octanol
O	1.640530	-2.005399	0.200803
O	1.199874	-1.109970	-1.800531
O	-2.741533	-2.349153	-0.274188
C	1.880078	1.520341	-0.183475
C	2.977668	1.176169	-1.147282
C	2.471042	0.119743	-0.188439
C	2.189505	2.362457	1.031005
C	0.495503	1.770029	-0.729468
C	4.353584	1.690293	-1.001233
C	1.708403	-1.032247	-0.706732
C	5.120141	2.206022	-1.968367
C	6.504422	2.698221	-1.666934
C	4.711295	2.355484	-3.402233
C	0.825991	-3.149999	-0.100509
C	-0.611367	-2.835496	0.104690
C	-1.257187	-2.556860	1.352982
C	-1.566265	-2.687616	-0.842194
C	-2.545962	-2.264913	1.063440
C	-3.689768	-1.811377	1.894312
C	-4.003175	-0.355406	1.639715
C	-3.135723	0.635143	2.096203
C	-5.128170	0.019514	0.914631
C	-3.390467	1.972970	1.835595
C	-5.386852	1.359760	0.652558
C	-4.518790	2.339501	1.111246
H	2.633827	1.039045	-2.166807
H	3.102442	-0.106322	0.664099
H	3.140287	2.107428	1.497293
H	1.411802	2.239075	1.787431
H	2.223903	3.421063	0.764606
H	-0.271703	1.464573	-0.013938
H	0.301495	1.254879	-1.667797
H	0.362672	2.838241	-0.913388
H	4.776473	1.640207	-0.001741
H	7.250762	2.162622	-2.260148
H	6.609549	3.755846	-1.924284
H	6.766045	2.581527	-0.615031
H	5.413343	1.834876	-4.059025
H	3.714142	1.979060	-3.621143
H	4.737379	3.407375	-3.699628
H	1.163527	-3.914996	0.597681
H	1.017778	-3.511510	-1.111721
H	-0.810570	-2.567458	2.335328
H	-1.555955	-2.793706	-1.915922
H	-3.423205	-1.963612	2.941771
H	-4.573027	-2.425078	1.699517
H	-2.251744	0.356106	2.658914
H	-5.810294	-0.740728	0.552375
H	-2.708928	2.731691	2.199164
H	-6.267764	1.636381	0.087082
H	-4.717700	3.383572	0.905832

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	1.436792
O1	C10	1.332386
O2	C10	1.208734
O3	C17	1.348497
O3	C18	1.354472
C4	C6	1.520177
C4	C5	1.500694
C4	C7	1.509923
C4	C8	1.509139
C5	C6	1.513964
C5	H26	1.084648
C5	C9	1.476075
C6	H27	1.084708
C6	C10	1.475577
C7	H30	1.092153
C7	H29	1.091891
C7	H28	1.089243
C8	H32	1.087879
C8	H33	1.092038
C8	H31	1.092653
C9	H34	1.086429
C9	C11	1.337510
C11	C12	1.499785
C11	C13	1.498488
C12	H37	1.090213
C12	H36	1.093550
C12	H35	1.093523
C13	H38	1.093289
C13	H40	1.093434
C13	H39	1.088086
C14	H41	1.089321
C14	H42	1.090881
C14	C15	1.485603
C15	C16	1.432813
C15	C17	1.352881
C16	H43	1.079158
C16	C18	1.352778
C17	H44	1.079006
C18	C19	1.484700
C19	H45	1.091513
C19	C20	1.510925
C19	H46	1.093033
C20	C22	1.389937
C20	C21	1.393572
C21	H47	1.084400
C21	C23	1.386576
C22	C24	1.389913
C22	H48	1.083739
C23	C25	1.390014
C23	H49	1.082744
C24	H50	1.082723
C24	C25	1.387018
C25	H51	1.082518

Solvation input


CPCM Dielectric	-0.02622109Eh
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	-1079.75529965	Eh
Nuclear Repulsion	2113.60704913	Eh
Electronic Energy	-3193.36234878	Eh
One Electron Energy	-5666.68632708	Eh
Two Electron Energy	2473.32397830	Eh
Potential Energy	-2154.61699139	Eh
Kinetic Energy	1074.86169174	Eh
Virial Ratio	2.00455278
Dispersion correction	-0.023207865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.86000	-20.51882	0.34118
y	20.30880	-20.14160	0.16719
z	-3.95775	5.00031	1.04256
μ [Debye]			2.82047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75529965	Eh
Final Single Point Energy	-1079.77850752
CPCM Dielectric	-0.02622109	Eh
Nuclear Repulsion	2113.60704913	Eh
Dispersion correction	-0.023207865	Eh

Report data

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