Resmethrin_RR_CONF58_octanol

Title:	Resmethrin_RR_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463020
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_CONF58_octanol
O	1.471530	-2.286671	-1.184001
O	1.948132	-1.826638	0.949535
O	-2.177421	-3.219305	1.295409
C	3.533557	0.597540	-0.273194
C	2.157908	1.057295	0.098185
C	2.324915	-0.182705	-0.755802
C	4.282354	1.351927	-1.344460
C	4.431455	0.051833	0.809047
C	1.512767	2.255993	-0.492788
C	1.921966	-1.492108	-0.210650
C	1.426097	3.449157	0.101576
C	0.702347	4.589611	-0.546673
C	2.016329	3.749331	1.444826
C	0.809573	-3.498995	-0.808950
C	-0.480729	-3.198700	-0.130987
C	-1.402519	-2.163181	-0.486968
C	-1.003361	-3.799692	0.960828
C	-2.405614	-2.213358	0.421311
C	-3.627185	-1.384984	0.620580
C	-3.399616	0.054654	0.232473
C	-2.388415	0.795673	0.843984
C	-4.188997	0.671465	-0.730718
C	-2.173353	2.120253	0.498392
C	-3.974852	2.000231	-1.081360
C	-2.965241	2.727376	-0.469853
H	1.889630	0.848559	1.130231
H	2.099242	-0.055595	-1.809291
H	5.056601	0.723125	-1.788731
H	4.773437	2.230834	-0.920643
H	3.633221	1.695195	-2.149993
H	3.883205	-0.374224	1.646047
H	5.054929	0.857059	1.203669
H	5.101251	-0.717281	0.418452
H	1.063418	2.135906	-1.474574
H	-0.099837	4.961646	0.096848
H	1.372921	5.436180	-0.718118
H	0.262286	4.309098	-1.503731
H	2.582180	2.918256	1.863141
H	2.688763	4.609268	1.385126
H	1.237015	4.020064	2.162737
H	1.450432	-4.127716	-0.187114
H	0.651148	-4.019221	-1.753789
H	-1.312529	-1.458797	-1.299292
H	-0.662836	-4.609904	1.586929
H	-3.925935	-1.442143	1.671336
H	-4.463442	-1.793577	0.045776
H	-1.759483	0.330505	1.594477
H	-4.979248	0.109620	-1.214952
H	-1.385609	2.680822	0.985201
H	-4.600190	2.464056	-1.833725
H	-2.795160	3.761419	-0.742146

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	1.431286
O1	C10	1.334779
O2	C10	1.207735
O3	C18	1.352054
O3	C17	1.351743
C4	C6	1.517402
C4	C8	1.508397
C4	C5	1.497233
C4	C7	1.509108
C5	C9	1.484026
C5	H26	1.086583
C5	C6	1.514855
C6	C10	1.474481
C6	H27	1.084861
C7	H30	1.089995
C7	H29	1.092365
C7	H28	1.091892
C8	H32	1.092170
C8	H31	1.087507
C8	H33	1.092121
C9	H34	1.086388
C9	C11	1.335822
C11	C13	1.497598
C11	C12	1.498224
C12	H37	1.090092
C12	H35	1.093631
C12	H36	1.093500
C13	H39	1.093263
C13	H38	1.088972
C13	H40	1.093628
C14	H41	1.092094
C14	C15	1.488184
C14	H42	1.090163
C15	C16	1.431335
C15	C17	1.351442
C16	C18	1.354137
C16	H43	1.078946
C17	H44	1.079075
C18	C19	1.489345
C19	H45	1.093895
C19	H46	1.093926
C19	C20	1.508301
C20	C21	1.394841
C20	C22	1.389718
C21	H47	1.084056
C21	C23	1.385712
C22	H48	1.083812
C22	C24	1.390837
C23	C25	1.390390
C23	H49	1.082479
C24	C25	1.386360
C24	H50	1.082698
C25	H51	1.082735

Solvation input


CPCM Dielectric	-0.02552892Eh
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	-1079.75030604	Eh
Nuclear Repulsion	2194.15502023	Eh
Electronic Energy	-3273.90532627	Eh
One Electron Energy	-5827.74949213	Eh
Two Electron Energy	2553.84416587	Eh
Potential Energy	-2154.61447573	Eh
Kinetic Energy	1074.86416970	Eh
Virial Ratio	2.00454582
Dispersion correction	-0.026442219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.64218	-15.69609	-0.05391
y	23.88597	-23.22048	0.66549
z	-1.47138	0.61312	-0.85826
μ [Debye]			2.76391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75030604	Eh
Final Single Point Energy	-1079.77674826
CPCM Dielectric	-0.02552892	Eh
Nuclear Repulsion	2194.15502023	Eh
Dispersion correction	-0.026442219	Eh

Report data

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