Resmethrin_RS_CONF197_octanol

Title:	Resmethrin_RS_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463372
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_RS_CONF197_octanol
O	1.701791	1.660229	0.994062
O	1.605821	0.713692	-1.027081
O	-2.545539	2.450727	1.139177
C	1.823335	-1.936321	0.633082
C	3.203890	-1.619658	0.174213
C	2.383277	-0.539925	0.868883
C	0.714531	-2.161049	-0.365215
C	1.675827	-2.780588	1.876229
C	3.577972	-1.567309	-1.262200
C	1.865457	0.637738	0.150726
C	4.515527	-0.773267	-1.783100
C	4.863747	-0.826112	-3.239005
C	5.267536	0.244579	-0.983048
C	1.033339	2.838717	0.513931
C	-0.438989	2.626932	0.464179
C	-1.230388	2.089096	-0.602898
C	-1.300749	2.828472	1.489275
C	-2.497633	1.999472	-0.136871
C	-3.741210	1.416365	-0.704374
C	-3.959627	0.016168	-0.179155
C	-4.773563	-0.217901	0.924168
C	-3.292329	-1.058460	-0.761993
C	-4.915867	-1.500933	1.438297
C	-3.433895	-2.340685	-0.252163
C	-4.244995	-2.565359	0.853223
H	3.993025	-1.995508	0.821845
H	2.665137	-0.331536	1.894530
H	0.842761	-1.619344	-1.298133
H	0.652849	-3.223291	-0.610828
H	-0.248476	-1.868753	0.058840
H	2.476722	-2.597039	2.593695
H	0.726885	-2.580441	2.378236
H	1.697466	-3.842678	1.621957
H	3.068906	-2.265269	-1.921315
H	4.273744	-1.567819	-3.777518
H	5.920467	-1.066797	-3.383101
H	4.700838	0.144211	-3.716200
H	5.036573	1.254331	-1.333580
H	6.346197	0.117504	-1.104820
H	5.046707	0.204730	0.082082
H	1.432909	3.144232	-0.453441
H	1.286798	3.610251	1.239116
H	-0.894107	1.800402	-1.585460
H	-1.170328	3.222625	2.485706
H	-3.642677	1.398165	-1.790755
H	-4.601706	2.048229	-0.471515
H	-5.301244	0.607892	1.386960
H	-2.652714	-0.889506	-1.621014
H	-5.552278	-1.667849	2.298168
H	-2.910336	-3.165825	-0.718527
H	-4.356347	-3.565436	1.252363

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	1.335474
O1	C14	1.437424
O2	C10	1.208474
O3	C18	1.354335
O3	C17	1.347131
C4	C6	1.522846
C4	C5	1.488882
C4	C8	1.509954
C4	C7	1.508823
C5	C6	1.523744
C5	H26	1.087853
C5	C9	1.485247
C6	C10	1.473356
C6	H27	1.083892
C7	H28	1.086381
C7	H30	1.092082
C7	H29	1.092011
C8	H33	1.092318
C8	H31	1.090816
C8	H32	1.092044
C9	C11	1.334485
C9	H34	1.086614
C11	C12	1.497902
C11	C13	1.497201
C12	H36	1.093321
C12	H35	1.090059
C12	H37	1.093518
C13	H40	1.088511
C13	H38	1.093534
C13	H39	1.092925
C14	H42	1.088761
C14	H41	1.090323
C14	C15	1.488314
C15	C17	1.354279
C15	C16	1.433260
C16	C18	1.353190
C16	H43	1.077895
C17	H44	1.079463
C18	C19	1.486122
C19	H45	1.090992
C19	H46	1.092670
C19	C20	1.511328
C20	C21	1.390900
C20	C22	1.392771
C21	H47	1.083770
C21	C23	1.389514
C22	H48	1.084237
C22	C24	1.387108
C23	H49	1.082709
C23	C25	1.387582
C24	H50	1.082804
C24	C25	1.389331
C25	H51	1.082528

Solvation input


CPCM Dielectric	-0.02533514Eh
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	-1079.74919680	Eh
Nuclear Repulsion	2175.27101767	Eh
Electronic Energy	-3255.02021447	Eh
One Electron Energy	-5790.45179595	Eh
Two Electron Energy	2535.43158148	Eh
Potential Energy	-2154.61820799	Eh
Kinetic Energy	1074.86901118	Eh
Virial Ratio	2.00454026
Dispersion correction	-0.025361095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.95221	-17.73571	0.21649
y	-13.71759	13.67957	-0.03802
z	-5.40411	6.03102	0.62690
μ [Debye]			1.68857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7491968	Eh
Final Single Point Energy	-1079.7745579
CPCM Dielectric	-0.02533514	Eh
Nuclear Repulsion	2175.27101767	Eh
Dispersion correction	-0.025361095	Eh

Report data

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