Resmethrin_RR_CONF84_octanol

Title:	Resmethrin_RR_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405140
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_CONF84_octanol
O	1.467578	-2.197586	-1.250051
O	1.953045	-1.820161	0.897547
O	-2.168780	-3.221711	1.247711
C	3.696972	0.520569	-0.233107
C	2.346727	1.073691	0.108501
C	2.453716	-0.165468	-0.764902
C	4.541748	1.227982	-1.265511
C	4.518200	-0.102165	0.869047
C	1.817562	2.317603	-0.487949
C	1.952717	-1.454286	-0.253545
C	1.379833	3.392579	0.175716
C	0.858888	4.589042	-0.562164
C	1.372327	3.528303	1.667547
C	0.783594	-3.408702	-0.913350
C	-0.487453	-3.122463	-0.193809
C	-1.396533	-2.049245	-0.462020
C	-1.008033	-3.793962	0.856967
C	-2.391598	-2.152328	0.451265
C	-3.610012	-1.339504	0.720850
C	-3.447387	0.088450	0.267741
C	-4.270286	0.627776	-0.713875
C	-2.463166	0.897357	0.835256
C	-4.117804	1.948201	-1.122749
C	-2.307456	2.213245	0.429539
C	-3.135438	2.743656	-0.553548
H	2.032847	0.868367	1.126913
H	2.266110	-0.005766	-1.821147
H	3.956400	1.620666	-2.096287
H	5.285953	0.546367	-1.682285
H	5.077989	2.065042	-0.813079
H	5.181058	0.652710	1.297499
H	5.147352	-0.908174	0.485145
H	3.916210	-0.503662	1.680653
H	1.788128	2.349866	-1.573450
H	0.899784	4.459235	-1.643743
H	-0.179214	4.797459	-0.287607
H	1.428813	5.487371	-0.309015
H	1.636056	2.613461	2.195168
H	2.078152	4.302212	1.982789
H	0.389804	3.848483	2.024208
H	1.424681	-4.077467	-0.334670
H	0.594736	-3.883005	-1.876591
H	-1.304750	-1.289373	-1.222333
H	-0.674460	-4.653305	1.417960
H	-3.822883	-1.365542	1.793810
H	-4.479714	-1.786139	0.229391
H	-5.039697	0.012087	-1.164970
H	-1.810527	0.492536	1.600322
H	-4.768776	2.352217	-1.887748
H	-1.540074	2.827579	0.884214
H	-3.015104	3.771818	-0.870593

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	1.334496
O1	C14	1.431085
O2	C10	1.207840
O3	C18	1.351871
O3	C17	1.351845
C4	C8	1.508959
C4	C6	1.516291
C4	C5	1.498600
C4	C7	1.509946
C5	H26	1.085284
C5	C9	1.477527
C5	C6	1.519801
C6	H27	1.084599
C6	C10	1.474292
C7	H28	1.089505
C7	H30	1.092208
C7	H29	1.091852
C8	H31	1.092148
C8	H32	1.092183
C8	H33	1.087334
C9	H34	1.086379
C9	C11	1.337023
C11	C12	1.499125
C11	C13	1.498011
C12	H37	1.093569
C12	H35	1.090108
C12	H36	1.093835
C13	H38	1.088519
C13	H39	1.093847
C13	H40	1.093194
C14	C15	1.488366
C14	H42	1.090167
C14	H41	1.092296
C15	C16	1.431838
C15	C17	1.351312
C16	C18	1.354574
C16	H43	1.078844
C17	H44	1.079099
C18	C19	1.489259
C19	H45	1.094182
C19	H46	1.094256
C19	C20	1.506920
C20	C22	1.394667
C20	C21	1.389822
C21	H47	1.083768
C21	C23	1.390666
C22	H48	1.084040
C22	C24	1.385790
C23	C25	1.386283
C23	H49	1.082690
C24	H50	1.083056
C24	C25	1.390450
C25	H51	1.082643

Solvation input


CPCM Dielectric	-0.02662715Eh
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	-1079.75168704	Eh
Nuclear Repulsion	2183.63669466	Eh
Electronic Energy	-3263.38838170	Eh
One Electron Energy	-5806.67581675	Eh
Two Electron Energy	2543.28743506	Eh
Potential Energy	-2154.60733920	Eh
Kinetic Energy	1074.85565216	Eh
Virial Ratio	2.00455506
Dispersion correction	-0.025457863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.35065	-15.38872	-0.03807
y	22.96634	-22.33411	0.63222
z	-0.77764	-0.06716	-0.84480
μ [Debye]			2.68379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75168704	Eh
Final Single Point Energy	-1079.7771449
CPCM Dielectric	-0.02662715	Eh
Nuclear Repulsion	2183.63669466	Eh
Dispersion correction	-0.025457863	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License