Resmethrin_RR_CONF37_water

Title:	Resmethrin_RR_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415989
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_CONF37_water
O	1.855389	-2.221058	0.281799
O	1.405825	-1.510142	-1.791951
O	-2.455358	-2.615552	-0.336287
C	1.221891	1.160479	-0.070017
C	2.348212	1.221427	-1.063473
C	2.231951	0.024248	-0.151809
C	1.265725	1.999723	1.183019
C	-0.180616	0.967260	-0.596047
C	3.506798	2.124423	-0.909649
C	1.800094	-1.285667	-0.670075
C	4.056319	2.879775	-1.866753
C	5.267249	3.717372	-1.582821
C	3.562124	2.962880	-3.279075
C	1.093087	-3.424151	0.069567
C	-0.352916	-3.100348	0.184217
C	-1.018003	-2.594991	1.348704
C	-1.275545	-3.083172	-0.804381
C	-2.287769	-2.313242	0.977756
C	-3.422797	-1.665588	1.687117
C	-3.390244	-0.167555	1.491507
C	-2.721274	0.643999	2.403701
C	-3.970490	0.419613	0.370674
C	-2.635631	2.015104	2.203606
C	-3.885885	1.790906	0.167602
C	-3.217938	2.593148	1.083337
H	2.035351	1.032897	-2.084844
H	2.920402	-0.023745	0.685460
H	0.627924	1.562591	1.954058
H	0.893463	3.006206	0.981450
H	2.268017	2.091392	1.599277
H	-0.791490	0.403196	0.112889
H	-0.213902	0.452747	-1.554107
H	-0.654256	1.940575	-0.736500
H	3.963108	2.150759	0.075917
H	5.064844	4.775756	-1.766008
H	5.610549	3.611944	-0.553866
H	6.094078	3.443840	-2.243620
H	3.455566	4.006599	-3.583935
H	4.284315	2.515431	-3.967429
H	2.603531	2.473909	-3.439982
H	1.419328	-4.098084	0.859597
H	1.333760	-3.884501	-0.889186
H	-0.595589	-2.449280	2.330801
H	-1.241846	-3.367296	-1.844481
H	-3.345522	-1.902621	2.748808
H	-4.371196	-2.076353	1.334470
H	-2.261563	0.199186	3.278587
H	-4.494798	-0.198092	-0.348943
H	-2.115175	2.632077	2.924859
H	-4.344712	2.233525	-0.707163
H	-3.154953	3.662148	0.926941

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	1.439993
O1	C10	1.335694
O2	C10	1.210142
O3	C17	1.352679
O3	C18	1.358744
C4	C7	1.508758
C4	C5	1.503086
C4	C6	1.522476
C4	C8	1.510320
C5	H26	1.084723
C5	C6	1.509267
C5	C9	1.476951
C6	C10	1.473424
C6	H27	1.085029
C7	H28	1.091960
C7	H30	1.089157
C7	H29	1.091887
C8	H33	1.091515
C8	H32	1.087985
C8	H31	1.092669
C9	H34	1.086394
C9	C11	1.337377
C11	C13	1.498596
C11	C12	1.499512
C12	H35	1.093024
C12	H36	1.089825
C12	H37	1.093216
C13	H38	1.092540
C13	H40	1.088064
C13	H39	1.093436
C14	H41	1.088470
C14	H42	1.090437
C14	C15	1.486243
C15	C17	1.352355
C15	C16	1.433093
C16	H43	1.078972
C16	C18	1.352513
C17	H44	1.078735
C18	C19	1.486922
C19	H46	1.092039
C19	H45	1.090570
C19	C20	1.511101
C20	C22	1.392020
C20	C21	1.392206
C21	H47	1.083798
C21	C23	1.388273
C22	C24	1.388827
C22	H48	1.083654
C23	H49	1.082468
C23	C25	1.388603
C24	H50	1.082427
C24	C25	1.388638
C25	H51	1.082214

Solvation input


CPCM Dielectric	-0.03088604Eh
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	-1079.73988750	Eh
Nuclear Repulsion	2199.32763813	Eh
Electronic Energy	-3279.06752563	Eh
One Electron Energy	-5838.36310842	Eh
Two Electron Energy	2559.29558279	Eh
Potential Energy	-2154.59506511	Eh
Kinetic Energy	1074.85517761	Eh
Virial Ratio	2.00454453
Dispersion correction	-0.027632947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.79200	-13.78028	0.01172
y	22.20439	-21.82633	0.37807
z	-3.16311	4.39268	1.22957
μ [Debye]			3.26986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7398875	Eh
Final Single Point Energy	-1079.76752045
CPCM Dielectric	-0.03088604	Eh
Nuclear Repulsion	2199.32763813	Eh
Dispersion correction	-0.027632947	Eh

Report data

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