Resmethrin_RR_CONF125_water

Title:	Resmethrin_RR_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416044
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_CONF125_water
O	1.626928	-1.734953	-0.708671
O	1.942729	-1.638961	1.504009
O	-2.592634	-2.325234	-0.629508
C	1.217159	1.348297	-0.105801
C	2.320910	1.048415	-1.083192
C	2.283547	0.321764	0.241000
C	1.236439	2.629652	0.690751
C	-0.183309	0.895146	-0.447485
C	3.430591	1.990659	-1.334097
C	1.941002	-1.103486	0.415920
C	3.897485	2.377950	-2.525592
C	5.051035	3.331034	-2.623129
C	3.354633	1.927975	-3.847398
C	0.987814	-3.027092	-0.621546
C	-0.454998	-2.839761	-0.318201
C	-1.073967	-2.625366	0.956055
C	-1.430567	-2.648592	-1.237493
C	-2.365202	-2.305400	0.709788
C	-3.453500	-1.796101	1.585143
C	-3.370541	-0.288435	1.657827
C	-3.930234	0.504873	0.659843
C	-2.651822	0.325460	2.679760
C	-3.769984	1.884122	0.681181
C	-2.491649	1.704520	2.704561
C	-3.047913	2.488214	1.702101
H	1.999627	0.465406	-1.938515
H	2.992627	0.658875	0.990273
H	0.839095	3.454422	0.095580
H	2.234646	2.909167	1.024764
H	0.606915	2.532718	1.577998
H	-0.720924	0.574490	0.447722
H	-0.205898	0.080093	-1.168553
H	-0.740397	1.726289	-0.883594
H	3.915687	2.395693	-0.450216
H	5.876049	2.889737	-3.188585
H	4.765153	4.240988	-3.157105
H	5.431698	3.620023	-1.643615
H	3.072174	2.790729	-4.456414
H	4.119763	1.390909	-4.414853
H	2.482722	1.281102	-3.770733
H	1.492006	-3.659285	0.108326
H	1.125720	-3.469039	-1.606070
H	-0.612477	-2.681591	1.928616
H	-1.440766	-2.706082	-2.314972
H	-3.332722	-2.225940	2.579873
H	-4.428283	-2.112727	1.208829
H	-4.495294	0.043214	-0.141332
H	-2.207727	-0.282110	3.459707
H	-4.209798	2.487865	-0.102251
H	-1.930397	2.166446	3.506696
H	-2.921936	3.562927	1.717903

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	C14	1.444189
O1	C10	1.327440
O2	C10	1.212714
O3	C17	1.350780
O3	C18	1.358614
C4	C6	1.520271
C4	C5	1.504489
C4	C7	1.508886
C4	C8	1.511094
C5	H26	1.083836
C5	C6	1.510928
C5	C9	1.477217
C6	H27	1.085287
C6	C10	1.476236
C7	H30	1.092201
C7	H29	1.089087
C7	H28	1.091951
C8	H31	1.092358
C8	H32	1.088467
C8	H33	1.091484
C9	H34	1.086562
C9	C11	1.337028
C11	C13	1.498111
C11	C12	1.499520
C12	H37	1.089893
C12	H36	1.093103
C12	H35	1.093221
C13	H39	1.093558
C13	H38	1.093173
C13	H40	1.088371
C14	H42	1.087944
C14	H41	1.089307
C14	C15	1.486209
C15	C17	1.354023
C15	C16	1.432765
C16	C18	1.352891
C16	H43	1.077965
C17	H44	1.079060
C18	C19	1.486615
C19	H46	1.091818
C19	H45	1.090338
C19	C20	1.511695
C20	C22	1.392038
C20	C21	1.392324
C21	H47	1.083653
C21	C23	1.388691
C22	C24	1.388552
C22	H48	1.083826
C23	C25	1.388737
C23	H49	1.082454
C24	H50	1.082497
C24	C25	1.388716
C25	H51	1.082187

Solvation input


CPCM Dielectric	-0.03078766Eh
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	-1079.73722336	Eh
Nuclear Repulsion	2208.77887859	Eh
Electronic Energy	-3288.51610195	Eh
One Electron Energy	-5856.96508181	Eh
Two Electron Energy	2568.44897986	Eh
Potential Energy	-2154.59071299	Eh
Kinetic Energy	1074.85348962	Eh
Virial Ratio	2.00454363
Dispersion correction	-0.028019781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.91876	-13.30098	-0.38222
y	20.32604	-19.79653	0.52951
z	-9.82240	8.68990	-1.13251
μ [Debye]			3.32290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73722336	Eh
Final Single Point Energy	-1079.76524314
CPCM Dielectric	-0.03078766	Eh
Nuclear Repulsion	2208.77887859	Eh
Dispersion correction	-0.028019781	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License