Resmethrin_RR_CONF1180_octanol

Title:	Resmethrin_RR_CONF1180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405326
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_CONF1180_octanol
O	1.584705	-1.277571	-0.046050
O	3.230688	-2.584834	0.692864
O	-2.375815	-0.268914	-0.475964
C	3.889644	0.843269	0.051193
C	3.391344	0.553563	-1.334962
C	3.803016	-0.591696	-0.445566
C	5.282701	1.396298	0.222383
C	2.912834	1.363916	1.076657
C	4.192109	0.858110	-2.547328
C	2.865789	-1.581725	0.123886
C	4.020628	1.934739	-3.319115
C	4.841865	2.149557	-4.553559
C	3.007602	3.001552	-3.036703
C	0.610288	-2.155788	0.511809
C	-0.729235	-1.582362	0.219229
C	-1.984281	-2.175455	0.570437
C	-1.032194	-0.426707	-0.415196
C	-2.947059	-1.334870	0.122847
C	-4.431038	-1.363119	0.210723
C	-4.957786	-0.396548	1.245337
C	-5.205379	-0.824602	2.546539
C	-5.174477	0.941526	0.927358
C	-5.661962	0.063572	3.510499
C	-5.628368	1.832785	1.890204
C	-5.873595	1.396534	3.185324
H	2.319893	0.683186	-1.451974
H	4.767274	-1.040220	-0.662270
H	5.654392	1.201359	1.230374
H	5.285092	2.478434	0.072708
H	5.995053	0.966252	-0.481438
H	3.178077	1.029554	2.082027
H	1.883930	1.064475	0.885068
H	2.933880	2.455880	1.080965
H	4.960739	0.141617	-2.823116
H	5.551009	1.339467	-4.724548
H	4.205319	2.230923	-5.438968
H	5.405726	3.084350	-4.493599
H	2.243855	3.031389	-3.818942
H	2.501181	2.875351	-2.080991
H	3.479672	3.987329	-3.032249
H	0.760063	-2.255560	1.590649
H	0.705857	-3.154206	0.075896
H	-2.141685	-3.107437	1.091077
H	-0.439897	0.351164	-0.869695
H	-4.733170	-2.379993	0.464282
H	-4.865409	-1.138236	-0.767176
H	-5.043340	-1.863981	2.808372
H	-4.992950	1.291217	-0.082278
H	-5.856107	-0.287737	4.516139
H	-5.793245	2.870093	1.627371
H	-6.231279	2.090000	3.935666

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	1.425468
O1	C10	1.327616
O2	C10	1.209593
O3	C17	1.354219
O3	C18	1.349502
C4	C6	1.520986
C4	C5	1.501219
C4	C7	1.508561
C4	C8	1.508909
C5	C6	1.507354
C5	H26	1.085588
C5	C9	1.484522
C6	C10	1.477439
C6	H27	1.085324
C7	H29	1.092441
C7	H28	1.091880
C7	H30	1.089839
C8	H32	1.088584
C8	H33	1.092175
C8	H31	1.092209
C9	H34	1.086376
C9	C11	1.335736
C11	C13	1.498021
C11	C12	1.498142
C12	H35	1.090123
C12	H36	1.093508
C12	H37	1.093331
C13	H40	1.092990
C13	H38	1.093662
C13	H39	1.088933
C14	H41	1.093747
C14	C15	1.486184
C14	H42	1.093614
C15	C16	1.431868
C15	C17	1.352708
C16	H43	1.079089
C16	C18	1.354201
C17	H44	1.078178
C18	C19	1.486847
C19	H45	1.090692
C19	H46	1.093406
C19	C20	1.510678
C20	C21	1.391998
C20	C22	1.392303
C21	C23	1.387999
C21	H47	1.084030
C22	H48	1.083790
C22	C24	1.388320
C23	H49	1.082784
C23	C25	1.388278
C24	H50	1.082716
C24	C25	1.388448
C25	H51	1.082518

Solvation input


CPCM Dielectric	-0.02667630Eh
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	-1079.75189853	Eh
Nuclear Repulsion	2045.57655598	Eh
Electronic Energy	-3125.32845451	Eh
One Electron Energy	-5529.61255596	Eh
Two Electron Energy	2404.28410145	Eh
Potential Energy	-2154.60294547	Eh
Kinetic Energy	1074.85104693	Eh
Virial Ratio	2.00455956
Dispersion correction	-0.022747423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.19565	-20.82123	-0.62558
y	16.85613	-15.89549	0.96065
z	-8.87498	8.50226	-0.37272
μ [Debye]			3.06401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75189853	Eh
Final Single Point Energy	-1079.77464596
CPCM Dielectric	-0.0266763	Eh
Nuclear Repulsion	2045.57655598	Eh
Dispersion correction	-0.022747423	Eh

Report data

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