Resmethrin_RS_CONF8_octanol

Title:	Resmethrin_RS_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408947
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_RS_CONF8_octanol
O	2.361559	1.369083	0.263153
O	2.162608	1.540529	-1.951905
O	-1.895035	1.897222	1.346649
C	4.254686	-0.943085	-0.061428
C	2.925120	-1.568279	-0.316013
C	3.336208	-0.306552	-1.085591
C	4.572833	-0.301884	1.268120
C	5.457529	-1.634923	-0.663205
C	1.828285	-1.563939	0.684564
C	2.571244	0.950226	-0.975421
C	0.532321	-1.689846	0.387309
C	-0.514989	-1.744413	1.456307
C	0.018684	-1.787746	-1.015623
C	1.587853	2.561069	0.474921
C	0.128403	2.279632	0.520369
C	-0.796693	2.110756	-0.563269
C	-0.604032	2.132386	1.649493
C	-2.008795	1.884056	-0.003086
C	-3.357197	1.609654	-0.567477
C	-3.763021	0.166169	-0.384723
C	-3.603866	-0.746642	-1.422963
C	-4.259520	-0.286897	0.835596
C	-3.924069	-2.086303	-1.246028
C	-4.577495	-1.625740	1.016321
C	-4.407603	-2.530871	-0.023468
H	2.944080	-2.448780	-0.952901
H	3.611032	-0.489694	-2.118141
H	5.049404	-1.041825	1.914926
H	5.278298	0.521857	1.143132
H	3.708147	0.081353	1.801437
H	5.226867	-2.098250	-1.623643
H	6.276161	-0.930041	-0.823383
H	5.822128	-2.419988	0.002623
H	2.112236	-1.494538	1.730479
H	-0.086832	-1.682077	2.457003
H	-1.091760	-2.671619	1.393525
H	-1.236049	-0.930218	1.345114
H	0.779543	-1.587868	-1.768673
H	-0.801391	-1.085260	-1.175259
H	-0.388393	-2.783299	-1.211456
H	1.830027	3.311458	-0.278207
H	1.925026	2.937554	1.439729
H	-0.585499	2.160075	-1.619610
H	-0.348760	2.185553	2.697023
H	-3.335161	1.859995	-1.628490
H	-4.094501	2.269926	-0.102184
H	-3.223493	-0.407706	-2.379749
H	-4.402748	0.410424	1.652625
H	-3.794989	-2.782273	-2.065378
H	-4.962045	-1.962384	1.970902
H	-4.656784	-3.574931	0.117067

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	1.436766
O1	C10	1.324188
O2	C10	1.212007
O3	C18	1.354585
O3	C17	1.346739
C4	C8	1.512484
C4	C5	1.491116
C4	C6	1.515812
C4	C7	1.509985
C5	H26	1.086861
C5	C9	1.484662
C5	C6	1.534014
C6	C10	1.475398
C6	H27	1.084080
C7	H30	1.085808
C7	H29	1.091720
C7	H28	1.092241
C8	H32	1.092096
C8	H31	1.091017
C8	H33	1.092056
C9	H34	1.085994
C9	C11	1.335566
C11	C13	1.497206
C11	C12	1.497529
C12	H35	1.090228
C12	H37	1.093254
C12	H36	1.093763
C13	H38	1.089010
C13	H39	1.091555
C13	H40	1.093247
C14	H42	1.089165
C14	C15	1.487033
C14	H41	1.090382
C15	C17	1.353907
C15	C16	1.434780
C16	C18	1.354396
C16	H43	1.078375
C17	H44	1.079495
C18	C19	1.487287
C19	H45	1.090369
C19	H46	1.093652
C19	C20	1.510543
C20	C22	1.393183
C20	C21	1.391581
C21	H47	1.083974
C21	C23	1.388714
C22	H48	1.083655
C22	C24	1.387901
C23	C25	1.387840
C23	H49	1.082761
C24	H50	1.082789
C24	C25	1.388988
C25	H51	1.082544

Solvation input


CPCM Dielectric	-0.02526254Eh
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	-1079.74830166	Eh
Nuclear Repulsion	2247.64789626	Eh
Electronic Energy	-3327.39619792	Eh
One Electron Energy	-5934.83783504	Eh
Two Electron Energy	2607.44163712	Eh
Potential Energy	-2154.60713784	Eh
Kinetic Energy	1074.85883618	Eh
Virial Ratio	2.00454894
Dispersion correction	-0.030218530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.99385	-10.97651	0.01735
y	-13.71894	13.29289	-0.42605
z	2.08101	-1.23876	0.84225
μ [Debye]			2.39955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74830166	Eh
Final Single Point Energy	-1079.77852019
CPCM Dielectric	-0.02526254	Eh
Nuclear Repulsion	2247.64789626	Eh
Dispersion correction	-0.030218530	Eh

Report data

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