Resmethrin_RR_CONF109_water

Title:	Resmethrin_RR_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463123
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_CONF109_water
O	2.088910	-1.969574	0.138992
O	1.827123	-1.833391	-2.076555
O	-2.064489	-2.176957	1.495800
C	4.057868	0.375643	-0.098429
C	2.698699	0.861153	0.257892
C	2.876661	-0.040834	-0.962116
C	5.017489	1.326888	-0.773863
C	4.753169	-0.606699	0.812119
C	2.230805	2.256021	0.075386
C	2.231359	-1.361625	-1.033244
C	0.937272	2.559587	-0.065183
C	0.459546	3.970447	-0.203226
C	-0.120352	1.491520	-0.087808
C	1.230665	-3.121162	0.230115
C	-0.176976	-2.693486	0.447161
C	-1.124245	-2.199019	-0.510068
C	-0.808190	-2.648935	1.643524
C	-2.250048	-1.897391	0.179034
C	-3.559527	-1.318779	-0.224179
C	-3.623221	0.181120	-0.042149
C	-3.714281	1.019333	-1.149187
C	-3.579220	0.753746	1.228311
C	-3.755860	2.399643	-0.995023
C	-3.613374	2.131780	1.384799
C	-3.699173	2.960759	0.272771
H	2.248259	0.347354	1.103497
H	2.833305	0.464966	-1.919840
H	5.547204	1.927343	-0.031682
H	4.516918	2.010332	-1.459716
H	5.764377	0.773930	-1.346025
H	5.404164	-1.274792	0.245050
H	4.067287	-1.215208	1.396109
H	5.381872	-0.060160	1.517873
H	2.969818	3.051690	0.085750
H	-0.261452	4.215994	0.581215
H	1.275495	4.691138	-0.153473
H	-0.063593	4.112981	-1.152382
H	0.123257	0.692608	-0.791007
H	-0.240719	1.021480	0.891820
H	-1.088617	1.898844	-0.374785
H	1.596385	-3.677267	1.091320
H	1.337570	-3.754566	-0.649612
H	-0.985409	-2.086650	-1.573309
H	-0.503184	-2.926112	2.640702
H	-4.361436	-1.798005	0.343769
H	-3.728364	-1.563178	-1.273214
H	-3.752136	0.589034	-2.142875
H	-3.521223	0.121257	2.105799
H	-3.826728	3.035634	-1.867972
H	-3.575047	2.559903	2.378185
H	-3.725604	4.035725	0.395250

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	1.328168
O1	C14	1.439112
O2	C10	1.214277
O3	C17	1.350138
O3	C18	1.358846
C4	C5	1.486615
C4	C7	1.510613
C4	C6	1.521400
C4	C8	1.509151
C5	C9	1.482528
C5	H26	1.087168
C5	C6	1.527636
C6	C10	1.471721
C6	H27	1.083950
C7	H29	1.089982
C7	H30	1.091317
C7	H28	1.091777
C8	H31	1.091655
C8	H32	1.087089
C8	H33	1.091815
C9	C11	1.336091
C9	H34	1.085973
C11	C12	1.495929
C11	C13	1.503279
C12	H37	1.093109
C12	H36	1.089791
C12	H35	1.093380
C13	H40	1.088947
C13	H39	1.093205
C13	H38	1.091831
C14	H42	1.089288
C14	H41	1.088429
C14	C15	1.487101
C15	C17	1.353403
C15	C16	1.434609
C16	C18	1.353984
C16	H43	1.078139
C17	H44	1.078990
C18	C19	1.487316
C19	H45	1.093289
C19	C20	1.512246
C19	H46	1.090280
C20	C21	1.391555
C20	C22	1.394240
C21	H47	1.083516
C21	C23	1.389515
C22	C24	1.387311
C22	H48	1.083232
C23	C25	1.387576
C23	H49	1.082380
C24	H50	1.082393
C24	C25	1.389667
C25	H51	1.082244

Solvation input


CPCM Dielectric	-0.02901039Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73559207	Eh
Nuclear Repulsion	2218.39191566	Eh
Electronic Energy	-3298.12750774	Eh
One Electron Energy	-5876.10294151	Eh
Two Electron Energy	2577.97543377	Eh
Potential Energy	-2154.58957916	Eh
Kinetic Energy	1074.85398708	Eh
Virial Ratio	2.00454164
Dispersion correction	-0.028609206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.57500	-12.63565	-0.06065
y	16.14925	-15.72643	0.42282
z	0.20348	0.87263	1.07611
μ [Debye]			2.94285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73559207	Eh
Final Single Point Energy	-1079.76420128
CPCM Dielectric	-0.02901039	Eh
Nuclear Repulsion	2218.39191566	Eh
Dispersion correction	-0.028609206	Eh

Report data

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