Resmethrin_RR_CONF26_water

Title:	Resmethrin_RR_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463165
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF26_water
O	1.845802	-2.159399	-0.889456
O	2.244258	-1.690443	1.262443
O	-2.514202	-2.328445	-0.782644
C	4.103261	0.573620	0.113586
C	2.749557	1.119488	0.393337
C	2.887306	-0.143881	-0.448756
C	4.959558	1.258215	-0.924548
C	4.906520	-0.030273	1.238571
C	2.203271	2.353948	-0.220868
C	2.321194	-1.388769	0.090834
C	0.917727	2.479491	-0.562429
C	0.365766	3.750036	-1.127101
C	-0.053658	1.343342	-0.393500
C	1.007272	-3.276163	-0.540157
C	-0.394563	-2.820158	-0.338619
C	-0.972615	-2.164102	0.799006
C	-1.381547	-2.885744	-1.262568
C	-2.256876	-1.885063	0.475562
C	-3.349785	-1.177822	1.195310
C	-3.459876	0.274595	0.790120
C	-3.941991	0.633113	-0.467464
C	-3.053510	1.280173	1.661513
C	-4.006605	1.966349	-0.846466
C	-3.120343	2.616044	1.286235
C	-3.593772	2.963275	0.028888
H	2.384058	0.913398	1.397651
H	2.739519	-0.015033	-1.514640
H	5.510377	2.088745	-0.479782
H	4.372314	1.653487	-1.753246
H	5.690421	0.561816	-1.339183
H	5.542636	-0.840184	0.876421
H	4.289743	-0.419677	2.045141
H	5.561205	0.730885	1.668195
H	2.878935	3.193557	-0.357580
H	-0.437572	4.136979	-0.494452
H	1.125962	4.524932	-1.222720
H	-0.075943	3.581129	-2.112118
H	-0.120269	1.018804	0.646912
H	-1.056104	1.621339	-0.717016
H	0.244361	0.468546	-0.975669
H	1.399993	-3.799226	0.330783
H	1.068437	-3.949565	-1.392417
H	-0.495031	-1.930032	1.736440
H	-1.422116	-3.295828	-2.259967
H	-3.146821	-1.243807	2.264510
H	-4.299486	-1.690609	1.021519
H	-4.275566	-0.132856	-1.157215
H	-2.677369	1.016613	2.643006
H	-4.382976	2.227653	-1.827264
H	-2.799204	3.385006	1.976877
H	-3.644478	4.002984	-0.267343

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	1.334480
O1	C14	1.439550
O2	C10	1.212268
O3	C18	1.358634
O3	C17	1.350488
C4	C5	1.486185
C4	C7	1.509847
C4	C8	1.508477
C4	C6	1.519731
C5	C9	1.483094
C5	H26	1.088443
C5	C6	1.524532
C6	C10	1.470165
C6	H27	1.083767
C7	H30	1.091354
C7	H29	1.089879
C7	H28	1.091329
C8	H32	1.087476
C8	H31	1.091674
C8	H33	1.092040
C9	H34	1.086350
C9	C11	1.336057
C11	C13	1.504314
C11	C12	1.495928
C12	H36	1.089727
C12	H35	1.093308
C12	H37	1.092655
C13	H40	1.092247
C13	H39	1.089423
C13	H38	1.091888
C14	H42	1.087915
C14	H41	1.089202
C14	C15	1.487851
C15	C17	1.353559
C15	C16	1.434832
C16	H43	1.077802
C16	C18	1.353442
C17	H44	1.079175
C18	C19	1.487507
C19	C20	1.511891
C19	H45	1.090292
C19	H46	1.093200
C20	C21	1.393732
C20	C22	1.391275
C21	C23	1.387565
C21	H47	1.083392
C22	C24	1.389191
C22	H48	1.083639
C23	C25	1.389438
C23	H49	1.082543
C24	C25	1.387669
C24	H50	1.082321
C25	H51	1.082275

Solvation input


CPCM Dielectric	-0.02728879Eh
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	-1079.73757105	Eh
Nuclear Repulsion	2218.69993287	Eh
Electronic Energy	-3298.43750392	Eh
One Electron Energy	-5876.97232367	Eh
Two Electron Energy	2578.53481974	Eh
Potential Energy	-2154.59761587	Eh
Kinetic Energy	1074.86004482	Eh
Virial Ratio	2.00453782
Dispersion correction	-0.028690424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.04050	-13.31793	-0.27743
y	16.52591	-16.15608	0.36983
z	-1.44158	0.68355	-0.75803
μ [Debye]			2.25684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73757105	Eh
Final Single Point Energy	-1079.76626148
CPCM Dielectric	-0.02728879	Eh
Nuclear Repulsion	2218.69993287	Eh
Dispersion correction	-0.028690424	Eh

Report data

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