Resmethrin_RR_CONF252_octanol

Title:	Resmethrin_RR_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462938
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_CONF252_octanol
O	1.209599	-0.810615	1.189970
O	1.998154	-1.704362	-0.701307
O	-2.343209	-2.701083	-0.706764
C	2.376432	1.338359	-1.430902
C	3.697350	0.725773	-1.069529
C	2.520195	0.562200	-0.132389
C	2.190190	2.829464	-1.289286
C	1.606426	0.758401	-2.591183
C	4.852469	1.537687	-0.629823
C	1.902448	-0.764700	0.053228
C	6.065201	1.564523	-1.191889
C	7.149822	2.437099	-0.633996
C	6.461617	0.770643	-2.399263
C	0.497559	-2.019845	1.496956
C	-0.785430	-2.099932	0.751370
C	-1.963490	-1.313481	0.974331
C	-1.079765	-2.916566	-0.285646
C	-2.876094	-1.720100	0.060734
C	-4.277083	-1.317054	-0.241761
C	-4.762134	-0.258719	0.710099
C	-5.466881	-0.605968	1.858729
C	-4.484328	1.085099	0.474621
C	-5.891031	0.368387	2.752330
C	-4.904150	2.061549	1.367176
C	-5.609738	1.705754	2.509172
H	3.936630	-0.167252	-1.637919
H	2.531532	1.177859	0.760864
H	1.129449	3.077433	-1.214443
H	2.588352	3.348758	-2.163672
H	2.684479	3.238839	-0.409108
H	0.529720	0.860656	-2.438836
H	1.821935	-0.292389	-2.770129
H	1.859880	1.301443	-3.504146
H	4.686268	2.171482	0.236884
H	8.021806	1.844595	-0.343521
H	7.500752	3.153713	-1.381640
H	6.820020	2.998244	0.240460
H	7.325266	0.136932	-2.180523
H	5.669239	0.132221	-2.785343
H	6.769096	1.437641	-3.209425
H	0.318219	-1.962991	2.569947
H	1.121041	-2.894695	1.308027
H	-2.100027	-0.552408	1.726534
H	-0.515734	-3.676490	-0.804162
H	-4.930164	-2.193343	-0.188984
H	-4.337347	-0.951450	-1.271744
H	-5.689123	-1.648531	2.055216
H	-3.934748	1.370653	-0.415053
H	-6.443464	0.081739	3.638294
H	-4.682356	3.102660	1.169244
H	-5.941343	2.467142	3.203594

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	1.332040
O1	C14	1.436481
O2	C10	1.208903
O3	C17	1.349097
O3	C18	1.354750
C4	C7	1.509349
C4	C5	1.500225
C4	C8	1.508480
C4	C6	1.519614
C5	C6	1.513500
C5	H26	1.085272
C5	C9	1.478799
C6	H27	1.084926
C6	C10	1.475374
C7	H28	1.091907
C7	H29	1.092131
C7	H30	1.089322
C8	H33	1.092078
C8	H32	1.087486
C8	H31	1.092228
C9	H34	1.086508
C9	C11	1.336921
C11	C12	1.499679
C11	C13	1.498380
C12	H37	1.090104
C12	H35	1.093523
C12	H36	1.093462
C13	H39	1.088349
C13	H38	1.093310
C13	H40	1.093523
C14	C15	1.486060
C14	H41	1.089360
C14	H42	1.090773
C15	C16	1.433891
C15	C17	1.352378
C16	C18	1.353826
C16	H43	1.078742
C17	H44	1.079108
C18	C19	1.488865
C19	H46	1.094606
C19	H45	1.094158
C19	C20	1.503790
C20	C22	1.392291
C20	C21	1.391618
C21	C23	1.388450
C21	H47	1.083945
C22	H48	1.084020
C22	C24	1.387934
C23	C25	1.388093
C23	H49	1.082719
C24	H50	1.082720
C24	C25	1.388740
C25	H51	1.082541

Solvation input


CPCM Dielectric	-0.02466805Eh
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	-1079.75544650	Eh
Nuclear Repulsion	2059.95756849	Eh
Electronic Energy	-3139.71301499	Eh
One Electron Energy	-5559.13407069	Eh
Two Electron Energy	2419.42105570	Eh
Potential Energy	-2154.60913559	Eh
Kinetic Energy	1074.85368909	Eh
Virial Ratio	2.00456040
Dispersion correction	-0.022140431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.56549	-24.72262	-0.15713
y	17.04605	-16.16082	0.88522
z	-9.20575	9.67251	0.46676
μ [Debye]			2.57485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7554465	Eh
Final Single Point Energy	-1079.77758693
CPCM Dielectric	-0.02466805	Eh
Nuclear Repulsion	2059.95756849	Eh
Dispersion correction	-0.022140431	Eh

Report data

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