Resmethrin_RS_CONF532_octanol

Title:	Resmethrin_RS_CONF532_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404824
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_RS_CONF532_octanol
O	2.057047	1.451597	0.197528
O	4.131553	2.242132	0.002443
O	-2.020056	2.210838	-0.709048
C	3.165867	-1.295891	0.540860
C	2.950584	-1.112558	-0.927266
C	3.784033	-0.093699	-0.155721
C	2.040893	-1.150922	1.538922
C	4.168250	-2.348641	0.956701
C	1.656295	-0.739367	-1.558414
C	3.359699	1.308626	0.024538
C	0.544408	-1.477640	-1.560162
C	-0.701040	-0.996059	-2.241788
C	0.425378	-2.815261	-0.898834
C	1.474274	2.763022	0.199443
C	0.008934	2.539840	0.121603
C	-0.856803	2.088798	1.168916
C	-0.757825	2.590702	-0.992512
C	-2.075069	1.903444	0.608649
C	-3.356914	1.367160	1.136028
C	-3.520028	-0.095944	0.793959
C	-4.310700	-0.501139	-0.275745
C	-2.838012	-1.062870	1.529210
C	-4.419050	-1.847371	-0.604884
C	-2.946932	-2.407075	1.205713
C	-3.736563	-2.803539	0.132914
H	3.575426	-1.746293	-1.553548
H	4.854976	-0.156914	-0.310630
H	1.696994	-2.142907	1.837500
H	2.385154	-0.646336	2.444229
H	1.177195	-0.612155	1.160290
H	4.996032	-2.432512	0.251070
H	4.590452	-2.120997	1.937823
H	3.689946	-3.328459	1.023566
H	1.639193	0.197747	-2.107746
H	-1.044474	-1.711234	-2.994056
H	-0.557077	-0.033886	-2.733216
H	-1.520577	-0.889174	-1.524884
H	0.112859	-3.569986	-1.626234
H	-0.346691	-2.802057	-0.124852
H	1.354407	-3.157439	-0.446455
H	1.830086	3.337910	-0.657502
H	1.757299	3.294782	1.109959
H	-0.595704	1.917638	2.201998
H	-0.549269	2.875758	-2.012600
H	-4.198433	1.942769	0.742857
H	-3.359545	1.499156	2.219123
H	-4.848197	0.238360	-0.857994
H	-2.214923	-0.760166	2.363405
H	-5.038552	-2.148397	-1.440364
H	-2.415683	-3.146141	1.792363
H	-3.824662	-3.852730	-0.118986

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	1.321843
O1	C14	1.435083
O2	C10	1.211479
O3	C17	1.348286
O3	C18	1.354195
C4	C5	1.495109
C4	C7	1.510864
C4	C8	1.511945
C4	C6	1.520730
C5	C6	1.525776
C5	C9	1.487549
C5	H26	1.088245
C6	C10	1.476167
C6	H27	1.083934
C7	H28	1.091535
C7	H29	1.092110
C7	H30	1.086097
C8	H33	1.092378
C8	H32	1.092097
C8	H31	1.090950
C9	H34	1.086389
C9	C11	1.334670
C11	C13	1.496914
C11	C12	1.499225
C12	H35	1.093311
C12	H37	1.094083
C12	H36	1.089956
C13	H40	1.088498
C13	H38	1.093796
C13	H39	1.093304
C14	C15	1.484281
C14	H42	1.091747
C14	H41	1.091537
C15	C17	1.353425
C15	C16	1.431714
C16	H43	1.079225
C16	C18	1.353672
C17	H44	1.079505
C18	C19	1.486222
C19	H45	1.092732
C19	H46	1.091112
C19	C20	1.511387
C20	C21	1.390544
C20	C22	1.393085
C21	H47	1.083871
C21	C23	1.390113
C22	H48	1.084320
C22	C24	1.386867
C23	H49	1.082786
C23	C25	1.387224
C24	C25	1.389820
C24	H50	1.082868
C25	H51	1.082597

Solvation input


CPCM Dielectric	-0.02739690Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.74676091	Eh
Nuclear Repulsion	2257.04133966	Eh
Electronic Energy	-3336.78810057	Eh
One Electron Energy	-5952.94566700	Eh
Two Electron Energy	2616.15756643	Eh
Potential Energy	-2154.61020681	Eh
Kinetic Energy	1074.86344591	Eh
Virial Ratio	2.00454320
Dispersion correction	-0.030467673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.12061	-4.42893	-1.30832
y	-18.63629	17.56022	-1.07607
z	0.43465	-0.11382	0.32083
μ [Debye]			4.38233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74676091	Eh
Final Single Point Energy	-1079.77722858
CPCM Dielectric	-0.0273969	Eh
Nuclear Repulsion	2257.04133966	Eh
Dispersion correction	-0.030467673	Eh

Report data

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