Resmethrin_RR_CONF496_octanol

Title:	Resmethrin_RR_CONF496_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463003
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_CONF496_octanol
O	1.887301	-2.031954	-0.171699
O	1.820629	-0.335264	1.284086
O	-2.118785	-0.989743	-0.847483
C	4.573006	0.403335	-0.082518
C	3.483012	1.252335	-0.637666
C	3.303293	-0.257932	-0.597475
C	5.805567	0.135759	-0.912808
C	4.860078	0.470772	1.397180
C	3.576749	1.954530	-1.941160
C	2.279832	-0.838504	0.286719
C	2.529054	2.408703	-2.634975
C	2.709278	3.143062	-3.927907
C	1.107865	2.230188	-2.196336
C	0.830319	-2.699445	0.510090
C	-0.500146	-2.138684	0.143186
C	-1.755773	-2.492884	0.732072
C	-0.786035	-1.225055	-0.812556
C	-2.701446	-1.764512	0.091764
C	-4.171544	-1.638121	0.273913
C	-4.544242	-0.398616	1.053892
C	-4.587309	0.849429	0.436588
C	-4.823130	-0.482236	2.414829
C	-4.900747	1.988042	1.166003
C	-5.140210	0.654588	3.146159
C	-5.178461	1.894571	2.523653
H	2.897325	1.768153	0.118987
H	3.417128	-0.774042	-1.543929
H	6.288071	-0.788057	-0.587696
H	6.532264	0.943343	-0.801044
H	5.584644	0.030847	-1.975106
H	5.630256	1.222007	1.584224
H	5.236299	-0.483451	1.771363
H	3.990116	0.745565	1.989439
H	4.572230	2.126065	-2.340683
H	2.277613	4.146177	-3.874072
H	3.759672	3.244400	-4.201457
H	2.195475	2.630473	-4.745725
H	0.620969	3.199372	-2.057204
H	0.531850	1.707532	-2.964902
H	1.006067	1.672757	-1.266202
H	0.979538	-2.675100	1.592220
H	0.905990	-3.742589	0.199149
H	-1.924749	-3.194281	1.534533
H	-0.183892	-0.681843	-1.524322
H	-4.524108	-2.525516	0.800946
H	-4.666472	-1.631704	-0.701022
H	-4.379723	0.935025	-0.623716
H	-4.796309	-1.447119	2.908147
H	-4.930472	2.950978	0.671726
H	-5.360006	0.569713	4.203032
H	-5.426473	2.782275	3.091459

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	1.337367
O1	C14	1.423935
O2	C10	1.207832
O3	C17	1.353815
O3	C18	1.349795
C4	C8	1.508796
C4	C6	1.521389
C4	C7	1.510028
C4	C5	1.488985
C5	C9	1.483564
C5	H26	1.087024
C5	C6	1.521453
C6	H27	1.084022
C6	C10	1.471848
C7	H29	1.092141
C7	H30	1.090087
C7	H28	1.091762
C8	H33	1.087711
C8	H32	1.091832
C8	H31	1.092023
C9	H34	1.086290
C9	C11	1.336158
C11	C13	1.498015
C11	C12	1.497811
C12	H36	1.090150
C12	H37	1.093420
C12	H35	1.093377
C13	H40	1.089147
C13	H38	1.093500
C13	H39	1.093461
C14	H41	1.092641
C14	C15	1.489701
C14	H42	1.091128
C15	C17	1.352735
C15	C16	1.431378
C16	H43	1.079099
C16	C18	1.354554
C17	H44	1.079012
C18	C19	1.486722
C19	H45	1.090658
C19	H46	1.093386
C19	C20	1.511173
C20	C21	1.393031
C20	C22	1.391733
C21	C23	1.388067
C21	H47	1.083819
C22	C24	1.388435
C22	H48	1.084012
C23	C25	1.388912
C23	H49	1.082792
C24	C25	1.387997
C24	H50	1.082818
C25	H51	1.082558

Solvation input


CPCM Dielectric	-0.02679124Eh
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	-1079.75238340	Eh
Nuclear Repulsion	2094.98699343	Eh
Electronic Energy	-3174.73937683	Eh
One Electron Energy	-5629.33870216	Eh
Two Electron Energy	2454.59932533	Eh
Potential Energy	-2154.60506690	Eh
Kinetic Energy	1074.85268350	Eh
Virial Ratio	2.00455849
Dispersion correction	-0.023177771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.19337	-19.00720	0.18617
y	11.85421	-12.44179	-0.58758
z	-8.24246	7.56663	-0.67583
μ [Debye]			2.32496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7523834	Eh
Final Single Point Energy	-1079.77556117
CPCM Dielectric	-0.02679124	Eh
Nuclear Repulsion	2094.98699343	Eh
Dispersion correction	-0.023177771	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License