Resmethrin_RR_CONF67_octanol

Title:	Resmethrin_RR_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405178
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_CONF67_octanol
O	1.726696	-2.011407	0.014640
O	1.151076	-1.204040	-1.990063
O	-2.605430	-2.477242	-0.373694
C	1.127495	1.419181	-0.195709
C	2.200298	1.464029	-1.232653
C	2.095963	0.249009	-0.342393
C	1.281700	2.232879	1.065710
C	-0.311366	1.282653	-0.632730
C	3.371733	2.373243	-1.129017
C	1.617980	-1.034096	-0.888175
C	4.575587	2.128450	-1.652848
C	5.694870	3.116672	-1.532733
C	4.910176	0.871480	-2.394936
C	0.976342	-3.214367	-0.223545
C	-0.467510	-2.935136	-0.007281
C	-1.073184	-2.515857	1.221228
C	-1.449449	-2.885363	-0.936440
C	-2.368638	-2.244843	0.939344
C	-3.471566	-1.658133	1.746534
C	-3.472970	-0.150906	1.631994
C	-2.813787	0.625808	2.580582
C	-4.077029	0.482715	0.549223
C	-2.761678	2.007488	2.454579
C	-4.024829	1.864091	0.419744
C	-3.366872	2.631110	1.371949
H	1.846749	1.288838	-2.246244
H	2.820984	0.159950	0.459582
H	0.687067	1.800392	1.873218
H	0.928283	3.255062	0.911694
H	2.314411	2.286690	1.410914
H	-0.906453	0.774511	0.129795
H	-0.428034	0.736866	-1.567064
H	-0.744550	2.273866	-0.781996
H	3.216922	3.317102	-0.613465
H	6.049076	3.432693	-2.517660
H	5.399471	4.008827	-0.980106
H	6.555700	2.674741	-1.023646
H	4.079978	0.169035	-2.450427
H	5.222591	1.098810	-3.417851
H	5.753278	0.357418	-1.925372
H	1.361617	-3.927285	0.504254
H	1.168829	-3.613461	-1.220477
H	-0.594868	-2.414363	2.183321
H	-1.471969	-3.107262	-1.992118
H	-3.332313	-1.950931	2.788023
H	-4.432477	-2.067419	1.426017
H	-2.337158	0.145996	3.427784
H	-4.594615	-0.106192	-0.199112
H	-2.248371	2.596625	3.204210
H	-4.500153	2.342543	-0.427281
H	-3.327547	3.708269	1.271469

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	1.334927
O1	C14	1.437663
O2	C10	1.208734
O3	C18	1.354307
O3	C17	1.348902
C4	C7	1.508994
C4	C5	1.492706
C4	C6	1.526024
C4	C8	1.509950
C5	H26	1.087684
C5	C9	1.486496
C5	C6	1.509875
C6	C10	1.474010
C6	H27	1.084781
C7	H28	1.092109
C7	H30	1.090208
C7	H29	1.092466
C8	H33	1.091985
C8	H32	1.088336
C8	H31	1.092603
C9	C11	1.335510
C9	H34	1.086568
C11	C12	1.497933
C11	C13	1.497537
C12	H36	1.090228
C12	H35	1.093349
C12	H37	1.093390
C13	H39	1.093452
C13	H40	1.093422
C13	H38	1.088915
C14	H41	1.089211
C14	H42	1.090963
C14	C15	1.486421
C15	C16	1.432435
C15	C17	1.352782
C16	H43	1.079217
C16	C18	1.353184
C17	H44	1.078982
C18	C19	1.487358
C19	H45	1.090789
C19	C20	1.511574
C19	H46	1.092518
C20	C22	1.392392
C20	C21	1.391986
C21	H47	1.084042
C21	C23	1.388392
C22	C24	1.388413
C22	H48	1.083841
C23	H49	1.082826
C23	C25	1.388255
C24	H50	1.082728
C24	C25	1.388496
C25	H51	1.082550

Solvation input


CPCM Dielectric	-0.02443157Eh
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	-1079.75138958	Eh
Nuclear Repulsion	2198.84183308	Eh
Electronic Energy	-3278.59322266	Eh
One Electron Energy	-5837.28082844	Eh
Two Electron Energy	2558.68760578	Eh
Potential Energy	-2154.61135005	Eh
Kinetic Energy	1074.85996047	Eh
Virial Ratio	2.00455076
Dispersion correction	-0.027579120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.25437	-16.99250	0.26187
y	17.84435	-17.70066	0.14369
z	-1.29406	2.44331	1.14925
μ [Debye]			3.01821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75138958	Eh
Final Single Point Energy	-1079.7789687
CPCM Dielectric	-0.02443157	Eh
Nuclear Repulsion	2198.84183308	Eh
Dispersion correction	-0.027579120	Eh

Report data

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