Resmethrin_RR_CONF297_octanol

Title:	Resmethrin_RR_CONF297_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405268
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_CONF297_octanol
O	1.613481	-1.713245	-0.662197
O	2.404316	-0.872833	1.252294
O	-1.868860	0.400066	0.358149
C	4.916693	-0.250118	-0.566169
C	4.112186	0.980713	-0.335908
C	3.418539	-0.277198	-0.833845
C	5.784140	-0.346559	-1.797898
C	5.495513	-0.978314	0.622023
C	4.189301	2.181196	-1.206119
C	2.460149	-0.962074	0.048663
C	3.223046	3.097307	-1.315643
C	3.387092	4.307302	-2.183207
C	1.912055	3.001399	-0.597456
C	0.543526	-2.344339	0.038172
C	-0.534017	-1.371930	0.376027
C	-1.537927	-1.530178	1.383174
C	-0.789093	-0.181328	-0.214678
C	-2.320547	-0.426069	1.325405
C	-3.546140	-0.021005	2.063544
C	-4.794398	-0.248260	1.243680
C	-5.243302	0.712613	0.341891
C	-5.495960	-1.445428	1.352110
C	-6.371126	0.480904	-0.434213
C	-6.625756	-1.678376	0.580269
C	-7.066346	-0.715234	-0.317284
H	3.909443	1.187565	0.711922
H	3.146880	-0.289900	-1.883361
H	5.970759	-1.391840	-2.051831
H	6.753052	0.127025	-1.625293
H	5.333087	0.126015	-2.670592
H	4.924703	-0.829042	1.535999
H	6.509812	-0.620646	0.810927
H	5.557818	-2.052212	0.434206
H	5.107796	2.329776	-1.766865
H	4.355468	4.328372	-2.683308
H	2.609941	4.347499	-2.951302
H	3.289640	5.226322	-1.599107
H	1.808099	2.096290	-0.000581
H	1.772573	3.857174	0.068789
H	1.081554	3.030735	-1.308152
H	0.902758	-2.854436	0.934346
H	0.174831	-3.111536	-0.644173
H	-1.654852	-2.361049	2.061623
H	-0.312531	0.368757	-1.011092
H	-3.474873	1.029255	2.358406
H	-3.594378	-0.605026	2.983396
H	-4.712511	1.652986	0.248894
H	-5.156643	-2.202443	2.049915
H	-6.709738	1.238767	-1.129516
H	-7.163297	-2.612862	0.681125
H	-7.947829	-0.894290	-0.919656

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	1.336573
O1	C14	1.426044
O2	C10	1.208226
O3	C18	1.349853
O3	C17	1.353531
C4	C6	1.522120
C4	C7	1.509610
C4	C8	1.509007
C4	C5	1.488354
C5	C9	1.484713
C5	H26	1.087125
C5	C6	1.520338
C6	C10	1.471865
C6	H27	1.084179
C7	H29	1.092183
C7	H30	1.090124
C7	H28	1.091751
C8	H32	1.091977
C8	H33	1.091977
C8	H31	1.087869
C9	H34	1.086345
C9	C11	1.336003
C11	C12	1.497887
C11	C13	1.497895
C12	H35	1.090090
C12	H36	1.093412
C12	H37	1.093283
C13	H39	1.093475
C13	H38	1.089169
C13	H40	1.093472
C14	C15	1.490243
C14	H42	1.090927
C14	H41	1.091959
C15	C16	1.430812
C15	C17	1.353340
C16	H43	1.079032
C16	C18	1.354580
C17	H44	1.078879
C18	C19	1.486945
C19	H46	1.090658
C19	H45	1.093192
C19	C20	1.510619
C20	C21	1.392126
C20	C22	1.391818
C21	C23	1.388529
C21	H47	1.083831
C22	H48	1.084039
C22	C24	1.387963
C23	H49	1.082802
C23	C25	1.388434
C24	H50	1.082768
C24	C25	1.388295
C25	H51	1.082555

Solvation input


CPCM Dielectric	-0.02607525Eh
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	-1079.75231660	Eh
Nuclear Repulsion	2073.80446688	Eh
Electronic Energy	-3153.55678348	Eh
One Electron Energy	-5586.85046069	Eh
Two Electron Energy	2433.29367722	Eh
Potential Energy	-2154.61019223	Eh
Kinetic Energy	1074.85787563	Eh
Virial Ratio	2.00455357
Dispersion correction	-0.023153124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.23897	-21.30734	-0.06837
y	10.39572	-10.54695	-0.15124
z	-7.08454	6.38627	-0.69827
μ [Debye]			1.82432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7523166	Eh
Final Single Point Energy	-1079.77546972
CPCM Dielectric	-0.02607525	Eh
Nuclear Repulsion	2073.80446688	Eh
Dispersion correction	-0.023153124	Eh

Report data

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