Resmethrin_RR_CONF5_water

Title:	Resmethrin_RR_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415965
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_CONF5_water
O	1.911531	-2.248592	-0.803711
O	1.932575	-1.705992	1.366556
O	-2.299759	-2.021004	-1.036051
C	3.559778	0.812406	0.499922
C	2.111420	1.138912	0.377887
C	2.657437	-0.124077	-0.279498
C	4.546391	1.579397	-0.348352
C	4.123962	0.422040	1.843951
C	1.608705	2.253947	-0.465266
C	2.155934	-1.416311	0.211395
C	0.571387	2.178181	-1.303690
C	0.135591	3.361303	-2.112015
C	-0.228112	0.928555	-1.520066
C	1.054874	-3.382905	-0.557326
C	-0.351589	-2.909817	-0.444312
C	-1.052650	-2.492052	0.733552
C	-1.163620	-2.600386	-1.483074
C	-2.222148	-1.952946	0.318885
C	-3.295489	-1.216563	1.034017
C	-3.090298	0.276184	0.904542
C	-3.888224	1.041922	0.062673
C	-2.052637	0.898578	1.596621
C	-3.657861	2.405536	-0.083720
C	-1.820051	2.257782	1.453319
C	-2.623335	3.017189	0.609684
H	1.528762	0.942734	1.276736
H	2.764237	-0.071281	-1.356714
H	4.825244	2.515558	0.138976
H	4.151333	1.821921	-1.334870
H	5.458668	0.997525	-0.491493
H	4.531871	1.307769	2.334706
H	4.940483	-0.294168	1.734050
H	3.383883	-0.008026	2.513602
H	2.126821	3.204331	-0.365278
H	-0.895803	3.635786	-1.875032
H	0.766234	4.233618	-1.942385
H	0.154939	3.131543	-3.180511
H	0.034415	0.458756	-2.472391
H	-0.088751	0.190690	-0.733208
H	-1.293763	1.161491	-1.574763
H	1.378238	-3.935330	0.324425
H	1.190220	-4.022564	-1.426697
H	-0.720898	-2.571343	1.756361
H	-1.067608	-2.728777	-2.550303
H	-3.263165	-1.508929	2.084654
H	-4.279284	-1.497259	0.651689
H	-4.696825	0.571605	-0.484215
H	-1.416472	0.311780	2.249892
H	-4.287815	2.988603	-0.743252
H	-1.009411	2.724873	1.997972
H	-2.442706	4.078202	0.495152

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	1.335240
O1	C14	1.442648
O2	C10	1.211694
O3	C18	1.358862
O3	C17	1.351416
C4	C8	1.509007
C4	C6	1.516151
C4	C5	1.489711
C4	C7	1.510380
C5	H26	1.088993
C5	C9	1.485575
C5	C6	1.524936
C6	C10	1.470493
C6	H27	1.083784
C7	H28	1.091625
C7	H29	1.090003
C7	H30	1.091473
C8	H32	1.091668
C8	H33	1.086787
C8	H31	1.091671
C9	H34	1.087047
C9	C11	1.335936
C11	C12	1.497693
C11	C13	1.499194
C12	H36	1.089687
C12	H37	1.093091
C12	H35	1.093287
C13	H38	1.093871
C13	H40	1.092183
C13	H39	1.087663
C14	H41	1.089597
C14	H42	1.087790
C14	C15	1.488194
C15	C17	1.354315
C15	C16	1.432961
C16	H43	1.078186
C16	C18	1.352889
C17	H44	1.079204
C18	C19	1.485172
C19	H46	1.092162
C19	C20	1.512336
C19	H45	1.091037
C20	C21	1.389886
C20	C22	1.393947
C21	C23	1.390662
C21	H47	1.083568
C22	H48	1.084343
C22	C24	1.386386
C23	H49	1.082493
C23	C25	1.387506
C24	H50	1.082570
C24	C25	1.390570
C25	H51	1.082355

Solvation input


CPCM Dielectric	-0.02767616Eh
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	-1079.73737825	Eh
Nuclear Repulsion	2283.31198342	Eh
Electronic Energy	-3363.04936166	Eh
One Electron Energy	-6006.38505974	Eh
Two Electron Energy	2643.33569807	Eh
Potential Energy	-2154.59756210	Eh
Kinetic Energy	1074.86018386	Eh
Virial Ratio	2.00453752
Dispersion correction	-0.031435659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.95979	-11.12471	-0.16491
y	16.46235	-16.11117	0.35118
z	-2.94293	2.05119	-0.89174
μ [Debye]			2.47185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73737825	Eh
Final Single Point Energy	-1079.76881391
CPCM Dielectric	-0.02767616	Eh
Nuclear Repulsion	2283.31198342	Eh
Dispersion correction	-0.031435659	Eh

Report data

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