Resmethrin_RR_CONF783_water

Title:	Resmethrin_RR_CONF783_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409090
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_CONF783_water
O	1.492182	-1.695891	0.590909
O	1.572980	-1.275173	-1.606801
O	-2.862086	-2.409295	1.131933
C	2.203363	1.618450	-0.566198
C	3.466360	0.971718	-1.047249
C	2.584082	0.238195	-0.053598
C	2.264389	2.730613	0.452196
C	1.070539	1.793622	-1.548131
C	4.802506	1.429634	-0.622991
C	1.845321	-0.966492	-0.467389
C	5.894540	1.529316	-1.388582
C	7.184691	2.035679	-0.816360
C	5.961065	1.179570	-2.843683
C	0.687091	-2.870095	0.385469
C	-0.760160	-2.532691	0.421061
C	-1.527318	-1.761080	-0.515061
C	-1.626379	-2.890105	1.396429
C	-2.790502	-1.715570	-0.033832
C	-4.028703	-1.045813	-0.505368
C	-4.502159	0.000667	0.474070
C	-5.610937	-0.228554	1.280465
C	-3.808569	1.201611	0.607787
C	-6.024138	0.724125	2.203740
C	-4.218884	2.155019	1.527369
C	-5.328730	1.917865	2.330115
H	3.399729	0.586903	-2.059020
H	2.931616	0.221790	0.973092
H	2.498067	3.680514	-0.032687
H	3.007432	2.560421	1.229544
H	1.296871	2.841801	0.944820
H	1.096631	1.079836	-2.368102
H	1.125649	2.791829	-1.986715
H	0.100994	1.707078	-1.052491
H	4.897184	1.717293	0.419824
H	7.971629	1.281268	-0.894452
H	7.540401	2.909250	-1.368630
H	7.089466	2.316589	0.232150
H	6.162138	2.070520	-3.442091
H	6.787588	0.492357	-3.033419
H	5.055039	0.721058	-3.231102
H	0.937540	-3.536198	1.209848
H	0.968270	-3.368037	-0.542857
H	-1.185950	-1.297551	-1.426570
H	-1.510438	-3.471574	2.298004
H	-4.819049	-1.782463	-0.672288
H	-3.810790	-0.590741	-1.472874
H	-6.158677	-1.158473	1.184472
H	-2.939780	1.389988	-0.012957
H	-6.889416	0.531402	2.824728
H	-3.672307	3.084875	1.618303
H	-5.648817	2.661148	3.048606

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	1.332938
O1	C14	1.438448
O2	C10	1.211492
O3	C17	1.352076
O3	C18	1.358450
C4	C8	1.509360
C4	C7	1.509224
C4	C5	1.498277
C4	C6	1.520792
C5	C9	1.474777
C5	C6	1.517832
C5	H26	1.084529
C6	H27	1.084039
C6	C10	1.472502
C7	H28	1.091801
C7	H29	1.088737
C7	H30	1.091390
C8	H32	1.091701
C8	H31	1.087439
C8	H33	1.092322
C9	C11	1.337387
C9	H34	1.085898
C11	C12	1.499444
C11	C13	1.498021
C12	H36	1.093004
C12	H37	1.089657
C12	H35	1.092934
C13	H40	1.086835
C13	H39	1.091514
C13	H38	1.091931
C14	C15	1.486487
C14	H42	1.090320
C14	H41	1.089045
C15	C17	1.352562
C15	C16	1.435353
C16	H43	1.078072
C16	C18	1.352511
C17	H44	1.079067
C18	C19	1.484608
C19	H46	1.091167
C19	C20	1.509497
C19	H45	1.093235
C20	C22	1.393274
C20	C21	1.390037
C21	C23	1.389521
C21	H47	1.083505
C22	C24	1.386714
C22	H48	1.084252
C23	H49	1.082347
C23	C25	1.387292
C24	H50	1.082427
C24	C25	1.390108
C25	H51	1.082199

Solvation input


CPCM Dielectric	-0.03031212Eh
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	-1079.74156553	Eh
Nuclear Repulsion	2076.12167733	Eh
Electronic Energy	-3155.86324286	Eh
One Electron Energy	-5591.54211378	Eh
Two Electron Energy	2435.67887092	Eh
Potential Energy	-2154.60328414	Eh
Kinetic Energy	1074.86171861	Eh
Virial Ratio	2.00453998
Dispersion correction	-0.022469466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.43076	-24.16548	0.26529
y	18.17638	-17.71527	0.46111
z	-7.30175	7.83164	0.52989
μ [Debye]			1.90852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74156553	Eh
Final Single Point Energy	-1079.76403499
CPCM Dielectric	-0.03031212	Eh
Nuclear Repulsion	2076.12167733	Eh
Dispersion correction	-0.022469466	Eh

Report data

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