Resmethrin_RS_CONF10_water

Title:	Resmethrin_RS_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463433
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_RS_CONF10_water
O	2.181214	2.012085	0.032807
O	1.860237	0.278356	1.410869
O	-1.984194	3.329199	-0.789913
C	4.245387	-1.034861	-0.116667
C	3.013974	-1.424780	-0.854556
C	3.263511	0.050797	-0.520499
C	4.438248	-1.423506	1.327870
C	5.541413	-1.022728	-0.892560
C	1.922453	-2.205092	-0.223541
C	2.376454	0.747564	0.421293
C	0.645205	-2.181560	-0.611583
C	-0.386363	-3.032624	0.060583
C	0.139388	-1.313155	-1.722541
C	1.274500	2.833941	0.785626
C	-0.103891	2.746250	0.236213
C	-1.016183	1.637203	0.265207
C	-0.749270	3.736382	-0.419472
C	-2.138712	2.044684	-0.372733
C	-3.441330	1.404964	-0.703466
C	-3.606850	0.033148	-0.107867
C	-3.661377	-0.142571	1.273935
C	-3.751665	-1.081623	-0.927987
C	-3.858355	-1.402513	1.820107
C	-3.959476	-2.343546	-0.384505
C	-4.012855	-2.507702	0.991697
H	3.152051	-1.617171	-1.915178
H	3.576604	0.662184	-1.358234
H	3.516445	-1.511817	1.894707
H	4.943910	-2.389672	1.376513
H	5.074612	-0.697351	1.836339
H	6.004714	-2.010989	-0.874473
H	5.389068	-0.745829	-1.936309
H	6.250618	-0.315377	-0.459082
H	2.198772	-2.864859	0.593558
H	0.051420	-3.695782	0.806485
H	-0.929392	-3.645912	-0.662885
H	-1.133333	-2.409075	0.558860
H	0.825730	-0.509102	-1.984069
H	-0.821248	-0.865398	-1.460172
H	-0.036057	-1.905431	-2.624769
H	1.653561	3.849970	0.683575
H	1.307091	2.570772	1.842817
H	-0.852617	0.668748	0.709878
H	-0.468164	4.745658	-0.677487
H	-3.549339	1.345253	-1.790146
H	-4.252776	2.053004	-0.356135
H	-3.555663	0.714188	1.928928
H	-3.710853	-0.961023	-2.003990
H	-3.899640	-1.521133	2.895201
H	-4.075027	-3.197687	-1.039104
H	-4.173459	-3.489365	1.418090

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	1.337181
O1	C14	1.436772
O2	C10	1.210742
O3	C17	1.352058
O3	C18	1.359373
C4	C8	1.510576
C4	C7	1.508286
C4	C5	1.487580
C4	C6	1.518491
C5	H26	1.086738
C5	C9	1.482729
C5	C6	1.533359
C6	C10	1.469465
C6	H27	1.083338
C7	H28	1.085737
C7	H29	1.091575
C7	H30	1.091238
C8	H33	1.091430
C8	H32	1.090548
C8	H31	1.091620
C9	C11	1.335100
C9	H34	1.085954
C11	C13	1.498067
C11	C12	1.496746
C12	H37	1.093187
C12	H36	1.092890
C12	H35	1.089863
C13	H40	1.093429
C13	H38	1.089019
C13	H39	1.091854
C14	H41	1.089228
C14	H42	1.089942
C14	C15	1.486441
C15	C16	1.436350
C15	C17	1.351591
C16	H43	1.078142
C16	C18	1.353913
C17	H44	1.078995
C18	C19	1.488435
C19	H46	1.095007
C19	H45	1.093666
C19	C20	1.504664
C20	C21	1.393997
C20	C22	1.391504
C21	H47	1.083618
C21	C23	1.387284
C22	H48	1.083509
C22	C24	1.389607
C23	H49	1.082406
C23	C25	1.389812
C24	H50	1.082316
C24	C25	1.386985
C25	H51	1.082251

Solvation input


CPCM Dielectric	-0.02952593Eh
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	-1079.73733733	Eh
Nuclear Repulsion	2216.79665154	Eh
Electronic Energy	-3296.53398887	Eh
One Electron Energy	-5873.49083219	Eh
Two Electron Energy	2576.95684332	Eh
Potential Energy	-2154.59589681	Eh
Kinetic Energy	1074.85855948	Eh
Virial Ratio	2.00453900
Dispersion correction	-0.028538230	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.77800	-11.64821	0.12978
y	-16.66298	16.85661	0.19363
z	-2.40728	1.51316	-0.89412
μ [Debye]			2.34863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73733733	Eh
Final Single Point Energy	-1079.76587556
CPCM Dielectric	-0.02952593	Eh
Nuclear Repulsion	2216.79665154	Eh
Dispersion correction	-0.028538230	Eh

Report data

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