Resmethrin_RR_CONF47_water

Title:	Resmethrin_RR_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415971
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_CONF47_water
O	1.671367	-2.190731	-0.214875
O	1.000847	-1.085038	-2.044422
O	-2.165255	-3.290471	1.513134
C	1.410015	1.292626	0.006832
C	2.439230	1.343397	-1.085221
C	2.224958	0.051670	-0.331590
C	1.698629	1.927626	1.345359
C	-0.047406	1.379682	-0.378136
C	3.722558	2.057143	-0.930246
C	1.573365	-1.101279	-0.977153
C	4.257175	2.928335	-1.792207
C	5.580211	3.573763	-1.506907
C	3.631930	3.344736	-3.088479
C	0.859486	-3.335843	-0.538761
C	-0.491971	-3.166578	0.058462
C	-1.543683	-2.288521	-0.361948
C	-0.931936	-3.746202	1.199850
C	-2.529691	-2.395874	0.559199
C	-3.819082	-1.670644	0.734018
C	-3.581921	-0.215904	1.065873
C	-2.990792	0.144394	2.276100
C	-3.909115	0.784222	0.157144
C	-2.734299	1.475422	2.569135
C	-3.654524	2.119670	0.448771
C	-3.066338	2.469077	1.655190
H	2.014608	1.351258	-2.083235
H	2.971954	-0.208083	0.410710
H	1.500136	3.000617	1.308846
H	2.729065	1.789083	1.669489
H	1.051642	1.500066	2.113850
H	-0.670180	0.809032	0.314827
H	-0.248301	1.025390	-1.386745
H	-0.372845	2.420472	-0.330150
H	4.279571	1.842086	-0.022642
H	6.013841	3.229069	-0.568383
H	6.297119	3.367771	-2.305962
H	5.482514	4.661237	-1.455069
H	3.548167	4.433392	-3.136434
H	4.261977	3.048862	-3.931508
H	2.639062	2.931125	-3.254466
H	1.373049	-4.185485	-0.092724
H	0.821845	-3.491933	-1.616518
H	-1.560664	-1.646812	-1.227953
H	-0.494481	-4.472658	1.867114
H	-4.401887	-2.149492	1.523664
H	-4.408360	-1.746452	-0.181250
H	-2.727139	-0.622664	2.995257
H	-4.367818	0.518512	-0.787930
H	-2.274417	1.738866	3.513046
H	-3.916049	2.885507	-0.269970
H	-2.865300	3.507767	1.883048

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	1.333258
O1	C14	1.440602
O2	C10	1.211241
O3	C17	1.351634
O3	C18	1.357612
C4	C5	1.501480
C4	C6	1.522706
C4	C7	1.509363
C4	C8	1.509919
C5	H26	1.084619
C5	C6	1.510772
C5	C9	1.476611
C6	C10	1.473301
C6	H27	1.084658
C7	H28	1.091807
C7	H29	1.089060
C7	H30	1.091778
C8	H31	1.092560
C8	H33	1.091539
C8	H32	1.087738
C9	H34	1.086397
C9	C11	1.337074
C11	C12	1.499466
C11	C13	1.498213
C12	H37	1.093084
C12	H35	1.089806
C12	H36	1.093105
C13	H38	1.092926
C13	H40	1.088307
C13	H39	1.093251
C14	H42	1.089652
C14	H41	1.088388
C14	C15	1.487199
C15	C16	1.433118
C15	C17	1.353625
C16	H43	1.077981
C16	C18	1.353606
C17	H44	1.079049
C18	C19	1.489647
C19	C20	1.510841
C19	H46	1.091197
C19	H45	1.092016
C20	C21	1.394237
C20	C22	1.390358
C21	C23	1.386829
C21	H47	1.084010
C22	H48	1.083594
C22	C24	1.390426
C23	H49	1.082526
C23	C25	1.390286
C24	C25	1.386901
C24	H50	1.082354
C25	H51	1.082226

Solvation input


CPCM Dielectric	-0.02934045Eh
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	-1079.73935014	Eh
Nuclear Repulsion	2172.66136134	Eh
Electronic Energy	-3252.40071148	Eh
One Electron Energy	-5784.87553648	Eh
Two Electron Energy	2532.47482500	Eh
Potential Energy	-2154.58553486	Eh
Kinetic Energy	1074.84618471	Eh
Virial Ratio	2.00455243
Dispersion correction	-0.026355381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.50468	-15.38288	0.12180
y	23.54187	-23.25005	0.29182
z	-4.46147	5.25108	0.78962
μ [Debye]			2.16201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73935014	Eh
Final Single Point Energy	-1079.76570553
CPCM Dielectric	-0.02934045	Eh
Nuclear Repulsion	2172.66136134	Eh
Dispersion correction	-0.026355381	Eh

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