Resmethrin_RR_CONF489_water

Title:	Resmethrin_RR_CONF489_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445117
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF489_water
O	1.092926	-1.433965	-1.475614
O	0.855631	0.782494	-1.691202
O	-2.513502	-2.331106	1.017294
C	3.410325	0.676280	0.165696
C	3.778194	1.109701	-1.221694
C	2.961572	-0.144458	-1.035612
C	4.466980	0.041257	1.035002
C	2.417486	1.503214	0.944256
C	5.163735	0.994682	-1.738828
C	1.544123	-0.180840	-1.435947
C	6.017764	2.010827	-1.888031
C	7.397354	1.790143	-2.429692
C	5.697832	3.430178	-1.534319
C	-0.287714	-1.663972	-1.804792
C	-1.150506	-1.636256	-0.594279
C	-1.478291	-0.526144	0.254123
C	-1.808263	-2.698839	-0.076047
C	-2.304493	-1.003777	1.213063
C	-3.023807	-0.356967	2.340645
C	-4.495228	-0.196865	2.041399
C	-5.403401	-1.199772	2.367153
C	-4.958247	0.945203	1.393275
C	-6.748958	-1.064596	2.050318
C	-6.302627	1.084393	1.078123
C	-7.202308	0.077769	1.404298
H	3.213327	1.965066	-1.580491
H	3.487782	-1.085035	-1.158937
H	5.140768	-0.605250	0.473797
H	4.007603	-0.560535	1.821135
H	5.072360	0.810595	1.518861
H	1.821131	0.878065	1.612050
H	1.735992	2.066471	0.310616
H	2.953181	2.224714	1.564054
H	5.501301	-0.002169	-2.008105
H	7.561754	2.380657	-3.334714
H	8.156000	2.111055	-1.711342
H	7.582260	0.743847	-2.671764
H	5.802890	4.080592	-2.406367
H	4.694134	3.563136	-1.134580
H	6.403171	3.803949	-0.787737
H	-0.311374	-2.654015	-2.257473
H	-0.622456	-0.946767	-2.554725
H	-1.148967	0.495948	0.161126
H	-1.863968	-3.736103	-0.368068
H	-2.568379	0.619028	2.511542
H	-2.886979	-0.938996	3.255525
H	-5.058646	-2.091834	2.876559
H	-4.260607	1.734419	1.138265
H	-7.443842	-1.853589	2.307449
H	-6.648286	1.981421	0.580547
H	-8.250710	0.184001	1.157713

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	1.332469
O1	C14	1.437855
O2	C10	1.211276
O3	C18	1.357871
O3	C17	1.352030
C4	C5	1.499344
C4	C7	1.508465
C4	C6	1.522541
C4	C8	1.508544
C5	H26	1.086029
C5	C9	1.483368
C5	C6	1.508116
C6	C10	1.473348
C6	H27	1.084800
C7	H30	1.092010
C7	H28	1.089455
C7	H29	1.091415
C8	H33	1.091641
C8	H32	1.087746
C8	H31	1.091970
C9	H34	1.086358
C9	C11	1.335731
C11	C13	1.497340
C11	C12	1.498455
C12	H35	1.093069
C12	H36	1.092957
C12	H37	1.089736
C13	H40	1.092974
C13	H39	1.088521
C13	H38	1.092952
C14	H42	1.090337
C14	H41	1.088882
C14	C15	1.486782
C15	C17	1.352883
C15	C16	1.435123
C16	H43	1.077857
C16	C18	1.352889
C17	H44	1.079025
C18	C19	1.485671
C19	H46	1.092925
C19	C20	1.510053
C19	H45	1.090498
C20	C22	1.392397
C20	C21	1.391660
C21	H47	1.083571
C21	C23	1.388949
C22	H48	1.083787
C22	C24	1.387823
C23	H49	1.082354
C23	C25	1.388476
C24	H50	1.082461
C24	C25	1.388923
C25	H51	1.082237

Solvation input


CPCM Dielectric	-0.02974682Eh
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	-1079.74055139	Eh
Nuclear Repulsion	2043.36114408	Eh
Electronic Energy	-3123.10169547	Eh
One Electron Energy	-5526.09440904	Eh
Two Electron Energy	2402.99271357	Eh
Potential Energy	-2154.59618225	Eh
Kinetic Energy	1074.85563087	Eh
Virial Ratio	2.00454472
Dispersion correction	-0.022606781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.39900	-29.62663	0.77237
y	13.93417	-14.28497	-0.35080
z	-0.33402	0.79807	0.46406
μ [Debye]			2.45775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74055139	Eh
Final Single Point Energy	-1079.76315817
CPCM Dielectric	-0.02974682	Eh
Nuclear Repulsion	2043.36114408	Eh
Dispersion correction	-0.022606781	Eh

Report data

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