Resmethrin_RS_CONF483_octanol

Title:	Resmethrin_RS_CONF483_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408970
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_CONF483_octanol
O	1.921318	2.082643	0.286712
O	1.495648	0.599566	-1.327300
O	-2.436843	2.401285	-0.759839
C	2.096116	-1.403345	1.061077
C	3.331706	-1.366766	0.215492
C	2.682764	-0.059076	0.661075
C	0.784196	-1.881316	0.491134
C	2.263897	-1.767505	2.516911
C	3.364303	-1.830304	-1.184372
C	1.977731	0.860813	-0.250990
C	4.385227	-2.459589	-1.778590
C	4.278339	-2.893244	-3.210891
C	5.700161	-2.788939	-1.138128
C	1.141704	3.079037	-0.385196
C	-0.311997	2.793261	-0.260601
C	-1.033055	2.517564	0.946146
C	-1.219480	2.699869	-1.258408
C	-2.315396	2.280821	0.582806
C	-3.518277	1.859566	1.341790
C	-3.983273	0.466111	0.978547
C	-5.338652	0.184470	0.842176
C	-3.066006	-0.566381	0.796711
C	-5.769860	-1.100343	0.536184
C	-3.492181	-1.848953	0.486192
C	-4.847962	-2.121436	0.355305
H	4.245448	-1.551299	0.769160
H	3.206481	0.455206	1.458971
H	0.611886	-1.596708	-0.543134
H	0.736877	-2.970950	0.544452
H	-0.045220	-1.490503	1.083950
H	1.480014	-1.312821	3.126638
H	2.201552	-2.849559	2.651447
H	3.225832	-1.439540	2.913196
H	2.476888	-1.661158	-1.780888
H	4.370514	-3.979276	-3.301145
H	5.085850	-2.466060	-3.812299
H	3.331643	-2.597804	-3.663533
H	5.730155	-2.619930	-0.062421
H	6.505240	-2.198653	-1.587268
H	5.956413	-3.837926	-1.311418
H	1.438278	3.173432	-1.431786
H	1.405454	4.008667	0.119191
H	-0.640235	2.483301	1.950631
H	-1.143976	2.818205	-2.328431
H	-4.337054	2.568420	1.190166
H	-3.270088	1.902282	2.405194
H	-6.066197	0.977105	0.974069
H	-2.004959	-0.366684	0.893028
H	-6.828926	-1.300959	0.433693
H	-2.762124	-2.636394	0.344062
H	-5.182115	-3.121644	0.110667

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	1.432501
O1	C10	1.336104
O2	C10	1.207931
O3	C17	1.348961
O3	C18	1.353498
C4	C6	1.520269
C4	C5	1.497676
C4	C8	1.510038
C4	C7	1.508120
C5	C6	1.526343
C5	H26	1.084216
C5	C9	1.474974
C6	H27	1.084160
C6	C10	1.474832
C7	H30	1.091832
C7	H29	1.091963
C7	H28	1.086463
C8	H32	1.092167
C8	H31	1.092235
C8	H33	1.090835
C9	H34	1.082565
C9	C11	1.338425
C11	C12	1.500323
C11	C13	1.499238
C12	H37	1.090139
C12	H35	1.093667
C12	H36	1.093733
C13	H40	1.093649
C13	H38	1.089316
C13	H39	1.094676
C14	H41	1.091887
C14	H42	1.090038
C14	C15	1.486754
C15	C16	1.432540
C15	C17	1.351986
C16	C18	1.353684
C16	H43	1.079107
C17	H44	1.079191
C18	C19	1.483386
C19	H46	1.092818
C19	H45	1.093554
C19	C20	1.513236
C20	C21	1.391032
C20	C22	1.393012
C21	H47	1.083969
C21	C23	1.389358
C22	H48	1.083963
C22	C24	1.386736
C23	C25	1.387532
C23	H49	1.082761
C24	H50	1.083165
C24	C25	1.389072
C25	H51	1.082553

Solvation input


CPCM Dielectric	-0.02682185Eh
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	-1079.75043223	Eh
Nuclear Repulsion	2137.75699429	Eh
Electronic Energy	-3217.50742652	Eh
One Electron Energy	-5715.05374085	Eh
Two Electron Energy	2497.54631434	Eh
Potential Energy	-2154.60510755	Eh
Kinetic Energy	1074.85467532	Eh
Virial Ratio	2.00455481
Dispersion correction	-0.024117246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.46078	-18.00574	0.45504
y	-19.86349	19.95772	0.09423
z	1.01199	0.20021	1.21219
μ [Debye]			3.29979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75043223	Eh
Final Single Point Energy	-1079.77454947
CPCM Dielectric	-0.02682185	Eh
Nuclear Repulsion	2137.75699429	Eh
Dispersion correction	-0.024117246	Eh

Report data

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