Resmethrin_RR_CONF260_water

Title:	Resmethrin_RR_CONF260_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445162
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_CONF260_water
O	1.540096	-1.694387	0.435631
O	1.415727	-1.176885	-1.737203
O	-2.764825	-2.119872	-0.392470
C	2.146628	1.684166	-0.675113
C	3.372737	1.036889	-1.241684
C	2.541812	0.288870	-0.216613
C	2.296872	2.776046	0.356622
C	0.961364	1.898261	-1.583979
C	4.735948	1.475870	-0.878544
C	1.783301	-0.909537	-0.614133
C	5.701707	1.844992	-1.726641
C	7.042650	2.281409	-1.217241
C	5.564024	1.878237	-3.218121
C	0.766950	-2.889150	0.220235
C	-0.691685	-2.599850	0.243233
C	-1.525933	-2.495369	1.403740
C	-1.501543	-2.357163	-0.813951
C	-2.771834	-2.206470	0.964061
C	-4.056397	-1.951676	1.662721
C	-4.458005	-0.496938	1.603506
C	-3.795095	0.443225	2.389652
C	-5.472805	-0.067255	0.755876
C	-4.145215	1.784081	2.335460
C	-5.825201	1.276199	0.697899
C	-5.162603	2.205299	1.486914
H	3.247969	0.677947	-2.258080
H	2.952354	0.247652	0.786412
H	1.369028	2.897181	0.918637
H	2.515517	3.730034	-0.128152
H	3.091947	2.576759	1.074079
H	0.921552	1.197804	-2.414996
H	1.012853	2.902204	-2.010023
H	0.021897	1.825086	-1.032504
H	4.959220	1.508239	0.184229
H	7.839733	1.649104	-1.617582
H	7.269353	3.301749	-1.538569
H	7.101511	2.250016	-0.129197
H	6.329289	1.256583	-3.689736
H	4.593733	1.544242	-3.579804
H	5.722784	2.893611	-3.590728
H	1.038442	-3.544116	1.046147
H	1.066404	-3.377780	-0.706848
H	-1.230301	-2.629353	2.432712
H	-1.335183	-2.335770	-1.879472
H	-3.934554	-2.263860	2.701305
H	-4.847464	-2.573585	1.235861
H	-3.000025	0.121164	3.052678
H	-5.997366	-0.788129	0.140006
H	-3.625479	2.501356	2.957797
H	-6.620091	1.595415	0.036140
H	-5.438425	3.251036	1.445071

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	1.333095
O1	C14	1.439308
O2	C10	1.211558
O3	C18	1.359310
O3	C17	1.352714
C4	C7	1.509719
C4	C5	1.497770
C4	C6	1.520935
C4	C8	1.508882
C5	C9	1.477471
C5	H26	1.085112
C5	C6	1.516819
C6	C10	1.472936
C6	H27	1.084575
C7	H29	1.092202
C7	H28	1.091526
C7	H30	1.089314
C8	H32	1.091818
C8	H33	1.091823
C8	H31	1.087573
C9	H34	1.086455
C9	C11	1.337240
C11	C12	1.499359
C11	C13	1.498190
C12	H36	1.093499
C12	H35	1.093354
C12	H37	1.090087
C13	H39	1.088040
C13	H40	1.093172
C13	H38	1.092934
C14	C15	1.487225
C14	H41	1.088494
C14	H42	1.089915
C15	C17	1.353664
C15	C16	1.433061
C16	C18	1.352424
C16	H43	1.078950
C17	H44	1.078642
C18	C19	1.484300
C19	C20	1.510317
C19	H45	1.091312
C19	H46	1.093054
C20	C21	1.393335
C20	C22	1.390296
C21	H47	1.084188
C21	C23	1.386873
C22	C24	1.390113
C22	H48	1.083568
C23	C25	1.390156
C23	H49	1.082549
C24	H50	1.082439
C24	C25	1.387374
C25	H51	1.082310

Solvation input


CPCM Dielectric	-0.03042729Eh
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	-1079.74139897	Eh
Nuclear Repulsion	2069.67088526	Eh
Electronic Energy	-3149.41228422	Eh
One Electron Energy	-5578.94976534	Eh
Two Electron Energy	2429.53748112	Eh
Potential Energy	-2154.58449690	Eh
Kinetic Energy	1074.84309793	Eh
Virial Ratio	2.00455722
Dispersion correction	-0.021973245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.59988	-23.27227	0.32761
y	19.10899	-18.84935	0.25964
z	-5.42626	6.53459	1.10833
μ [Debye]			3.01085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74139897	Eh
Final Single Point Energy	-1079.76337221
CPCM Dielectric	-0.03042729	Eh
Nuclear Repulsion	2069.67088526	Eh
Dispersion correction	-0.021973245	Eh

Report data

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