Resmethrin_RR_CONF21_water

Title:	Resmethrin_RR_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463160
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_CONF21_water
O	1.918701	-2.228153	-0.813508
O	2.130575	-1.662624	1.340475
O	-2.359845	-2.038300	-0.903188
C	4.000041	0.625312	0.224514
C	2.611276	1.124757	0.411674
C	2.843554	-0.155038	-0.377998
C	4.887650	1.309180	-0.787462
C	4.758951	0.084981	1.410728
C	2.057078	2.317444	-0.276423
C	2.290336	-1.403340	0.166988
C	0.830264	2.356256	-0.804526
C	0.291893	3.588340	-1.461594
C	-0.085622	1.163487	-0.792099
C	1.036134	-3.319984	-0.491248
C	-0.355567	-2.813057	-0.344420
C	-1.016418	-2.329658	0.833240
C	-1.223362	-2.604908	-1.362282
C	-2.226827	-1.870590	0.438184
C	-3.343700	-1.200397	1.154792
C	-3.398543	0.277736	0.846094
C	-3.990697	0.739684	-0.327031
C	-2.818653	1.200191	1.712083
C	-3.997491	2.094584	-0.629557
C	-2.827235	2.556528	1.414295
C	-3.414976	3.007973	0.240173
H	2.205980	0.941835	1.405047
H	2.751596	-0.063356	-1.453944
H	5.390447	2.168056	-0.338544
H	4.331658	1.664586	-1.655175
H	5.659437	0.625618	-1.145567
H	5.350299	0.884624	1.860938
H	5.452020	-0.701219	1.105570
H	4.112527	-0.317566	2.187185
H	2.682384	3.204951	-0.320589
H	-0.022739	3.380078	-2.487420
H	-0.596745	3.948631	-0.936145
H	1.022606	4.396598	-1.487055
H	-0.036526	0.609100	0.145284
H	-1.122558	1.460507	-0.951457
H	0.170867	0.464969	-1.593653
H	1.377075	-3.851999	0.396382
H	1.114749	-3.996015	-1.340381
H	-0.637087	-2.326430	1.842473
H	-1.172542	-2.808571	-2.420833
H	-3.195118	-1.351827	2.224203
H	-4.293513	-1.674255	0.893196
H	-4.455995	0.037672	-1.008763
H	-2.355357	0.853959	2.628475
H	-4.461844	2.438099	-1.545037
H	-2.375288	3.260878	2.100783
H	-3.423246	4.064673	0.006293

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	1.334092
O1	C14	1.440441
O2	C10	1.212363
O3	C17	1.350335
O3	C18	1.358344
C4	C5	1.487663
C4	C7	1.509841
C4	C8	1.508312
C4	C6	1.519681
C5	C9	1.484289
C5	H26	1.088354
C5	C6	1.521647
C6	C10	1.470142
C6	H27	1.083754
C7	H28	1.091788
C7	H29	1.090122
C7	H30	1.091399
C8	H33	1.087563
C8	H32	1.091594
C8	H31	1.091701
C9	H34	1.086567
C9	C11	1.336215
C11	C12	1.496534
C11	C13	1.503895
C12	H35	1.093017
C12	H37	1.089895
C12	H36	1.093428
C13	H38	1.090157
C13	H39	1.090345
C13	H40	1.093711
C14	H42	1.088221
C14	H41	1.089572
C14	C15	1.488410
C15	C16	1.434323
C15	C17	1.353675
C16	H43	1.078171
C16	C18	1.353478
C17	H44	1.079162
C18	C19	1.486637
C19	H45	1.090251
C19	C20	1.511019
C19	H46	1.093215
C20	C22	1.391809
C20	C21	1.392934
C21	C23	1.388280
C21	H47	1.083550
C22	H48	1.083649
C22	C24	1.388669
C23	H49	1.082465
C23	C25	1.389256
C24	C25	1.388454
C24	H50	1.082419
C25	H51	1.082305

Solvation input


CPCM Dielectric	-0.02766726Eh
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	-1079.73786897	Eh
Nuclear Repulsion	2236.06456169	Eh
Electronic Energy	-3315.80243065	Eh
One Electron Energy	-5911.84651356	Eh
Two Electron Energy	2596.04408291	Eh
Potential Energy	-2154.59460160	Eh
Kinetic Energy	1074.85673263	Eh
Virial Ratio	2.00454120
Dispersion correction	-0.029319592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.41435	-12.66149	-0.24714
y	15.89120	-15.60430	0.28689
z	-2.24452	1.40412	-0.84040
μ [Debye]			2.34294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73786897	Eh
Final Single Point Energy	-1079.76718856
CPCM Dielectric	-0.02766726	Eh
Nuclear Repulsion	2236.06456169	Eh
Dispersion correction	-0.029319592	Eh

Report data

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