Resmethrin_RR_CONF27_octanol

Title:	Resmethrin_RR_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462947
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_RR_CONF27_octanol
O	1.827436	-2.146821	-0.910445
O	2.267210	-1.695072	1.235889
O	-2.539088	-2.393953	-0.739820
C	4.135585	0.545780	0.077773
C	2.792624	1.113404	0.370538
C	2.904211	-0.149147	-0.477614
C	4.996394	1.222886	-0.961993
C	4.935888	-0.075707	1.195519
C	2.269065	2.363883	-0.231038
C	2.329248	-1.390639	0.066302
C	0.975190	2.547095	-0.509745
C	0.457331	3.839533	-1.057835
C	-0.041762	1.464844	-0.272703
C	1.003579	-3.269808	-0.553543
C	-0.401195	-2.829908	-0.336983
C	-0.961310	-2.142103	0.790641
C	-1.412483	-2.947497	-1.229213
C	-2.258878	-1.899372	0.489842
C	-3.347740	-1.188518	1.212445
C	-3.492950	0.253713	0.780267
C	-3.939406	0.578005	-0.499870
C	-3.165435	1.286357	1.653337
C	-4.047533	1.902876	-0.896828
C	-3.277193	2.614105	1.260068
C	-3.714903	2.926770	-0.018388
H	2.430216	0.908064	1.376120
H	2.748272	-0.014918	-1.541952
H	5.715278	0.517931	-1.384022
H	5.563210	2.043924	-0.517589
H	4.412499	1.630962	-1.787569
H	5.593962	0.676586	1.635688
H	5.568165	-0.884442	0.823174
H	4.317321	-0.474588	1.996079
H	2.972287	3.172432	-0.409968
H	-0.291510	4.273259	-0.388893
H	1.248215	4.576049	-1.201220
H	-0.043124	3.685869	-2.017615
H	-0.159238	1.249836	0.791970
H	-1.022451	1.742649	-0.658697
H	0.242317	0.526196	-0.752768
H	1.409765	-3.787518	0.315652
H	1.063292	-3.946762	-1.404642
H	-0.462302	-1.863767	1.704967
H	-1.474132	-3.395321	-2.209381
H	-3.126933	-1.227658	2.279748
H	-4.292954	-1.719922	1.069599
H	-4.210768	-0.207572	-1.195108
H	-2.816970	1.051901	2.652530
H	-4.394651	2.136485	-1.895541
H	-3.018888	3.403756	1.954334
H	-3.800283	3.960357	-0.328927

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	1.333290
O1	C14	1.437783
O2	C10	1.210150
O3	C18	1.354694
O3	C17	1.347277
C4	C5	1.487095
C4	C7	1.510158
C4	C8	1.508671
C4	C6	1.519098
C5	C9	1.483140
C5	H26	1.088439
C5	C6	1.525073
C6	C10	1.472321
C6	H27	1.084043
C7	H30	1.090429
C7	H29	1.092190
C7	H28	1.091725
C8	H33	1.087487
C8	H32	1.092002
C8	H31	1.092133
C9	H34	1.086411
C9	C11	1.336172
C11	C13	1.503877
C11	C12	1.496321
C12	H36	1.090189
C12	H35	1.093784
C12	H37	1.093273
C13	H40	1.091890
C13	H39	1.089916
C13	H38	1.092501
C14	H42	1.089129
C14	H41	1.090188
C14	C15	1.487884
C15	C17	1.353737
C15	C16	1.434692
C16	H43	1.078180
C16	C18	1.353913
C17	H44	1.079387
C18	C19	1.487645
C19	C20	1.512579
C19	H45	1.090607
C19	H46	1.093721
C20	C21	1.394001
C20	C22	1.391356
C21	C23	1.387282
C21	H47	1.083570
C22	C24	1.389268
C22	H48	1.083875
C23	C25	1.389481
C23	H49	1.082817
C24	C25	1.387011
C24	H50	1.082717
C25	H51	1.082602

Solvation input


CPCM Dielectric	-0.02274743Eh
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	-1079.75061476	Eh
Nuclear Repulsion	2208.46066828	Eh
Electronic Energy	-3288.21128304	Eh
One Electron Energy	-5856.30650832	Eh
Two Electron Energy	2568.09522528	Eh
Potential Energy	-2154.60579292	Eh
Kinetic Energy	1074.85517817	Eh
Virial Ratio	2.00455451
Dispersion correction	-0.028098019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.31786	-13.60930	-0.29144
y	16.84948	-16.50494	0.34454
z	-1.21222	0.53739	-0.67483
μ [Debye]			2.06347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75061476	Eh
Final Single Point Energy	-1079.77871278
CPCM Dielectric	-0.02274743	Eh
Nuclear Repulsion	2208.46066828	Eh
Dispersion correction	-0.028098019	Eh

Report data

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