fenpropimorph_CONF79_octanol

Title:	fenpropimorph_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437469
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H33NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
fenpropimorph_CONF79_octanol
O	0.871376	3.600386	-0.803202
N	2.215393	1.159616	-0.296690
C	2.569364	-0.007919	0.493520
C	2.646465	-1.293624	-0.348446
C	0.788619	1.199795	-0.557905
C	2.627619	2.398495	0.333043
C	0.415967	2.403114	-1.406774
C	2.263513	3.585721	-0.544458
C	1.972715	-2.484810	0.350304
C	4.091059	-1.619770	-0.707552
C	-1.082792	2.511197	-1.586505
C	2.634311	4.904539	0.097919
C	0.483392	-2.313142	0.453544
C	-3.801085	-1.486918	0.576548
C	-2.308840	-1.799753	0.567613
C	-0.148927	-2.019989	1.653790
C	-0.313096	-2.374072	-0.690899
C	-1.517265	-1.769384	1.710924
C	-1.672154	-2.121519	-0.635365
C	-4.319285	-1.177398	1.979802
C	-4.583772	-2.686129	0.028503
C	-4.058640	-0.263392	-0.312968
H	1.868546	-0.130955	1.335408
H	3.546661	0.173950	0.950135
H	2.107790	-1.119349	-1.285388
H	0.208570	1.226439	0.383434
H	0.484324	0.294818	-1.088047
H	3.711280	2.384187	0.475699
H	2.170934	2.533361	1.330695
H	0.892808	2.288642	-2.392847
H	2.809096	3.481849	-1.495583
H	2.198123	-3.394882	-0.213846
H	2.406821	-2.622764	1.345325
H	4.577482	-0.770753	-1.191802
H	4.152675	-2.468073	-1.391971
H	4.673883	-1.869335	0.182632
H	-1.589060	2.629211	-0.626396
H	-1.347543	3.360613	-2.217788
H	-1.472043	1.611197	-2.063825
H	2.377527	5.744288	-0.549378
H	2.125139	5.043042	1.053653
H	3.708636	4.947193	0.280165
H	0.432579	-1.975823	2.567874
H	0.140860	-2.610752	-1.647269
H	-1.952592	-1.540010	2.674450
H	-2.244532	-2.170301	-1.554373
H	-3.826484	-0.308365	2.420287
H	-4.190522	-2.019326	2.662906
H	-5.387254	-0.955330	1.938096
H	-4.421259	-3.578596	0.636204
H	-4.302454	-2.928006	-0.997540
H	-5.655662	-2.475111	0.030211
H	-3.753388	-0.435991	-1.346354
H	-3.517085	0.612436	0.050935
H	-5.122288	-0.014149	-0.324899

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	C8	1.416054
O1	C7	1.416036
N2	C6	1.449591
N2	C5	1.451045
N2	C3	1.453570
C3	H24	1.093930
C3	H23	1.102297
C3	C4	1.538795
C4	C10	1.523870
C4	H25	1.094716
C4	C9	1.536592
C5	H27	1.092076
C5	C7	1.519021
C5	H26	1.106023
C6	H29	1.105468
C6	H28	1.093104
C6	C8	1.520555
C7	C11	1.513362
C7	H30	1.101282
C8	H31	1.101403
C8	C12	1.513083
C9	H33	1.094325
C9	C13	1.502735
C9	H32	1.094214
C10	H36	1.092883
C10	H34	1.091758
C10	H35	1.091716
C11	H38	1.090926
C11	H39	1.090574
C11	H37	1.091808
C12	H42	1.090508
C12	H41	1.091726
C12	H40	1.090922
C13	C16	1.387932
C13	C17	1.395656
C14	C20	1.527565
C14	C22	1.534467
C14	C15	1.524710
C14	C21	1.533316
C15	C18	1.390925
C15	C19	1.398592
C16	H43	1.084274
C16	C18	1.392270
C17	C19	1.383440
C17	H44	1.084775
C18	H45	1.081899
C19	H46	1.083777
C20	H47	1.091833
C20	H49	1.091610
C20	H48	1.091812
C21	H52	1.092465
C21	H51	1.091058
C21	H50	1.091883
C22	H55	1.092525
C22	H54	1.092146
C22	H53	1.091263

Solvation input


CPCM Dielectric	-0.01725178Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-912.09275524	Eh
Nuclear Repulsion	1929.06092593	Eh
Electronic Energy	-2841.15368117	Eh
One Electron Energy	-5068.48418485	Eh
Two Electron Energy	2227.33050368	Eh
Potential Energy	-1819.66331559	Eh
Kinetic Energy	907.57056035	Eh
Virial Ratio	2.00498275
Dispersion correction	-0.028706532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00238	4.21237	0.20999
y	2.84530	-3.35715	-0.51185
z	-0.11883	0.23059	0.11177
μ [Debye]			1.43466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09275524	Eh
Final Single Point Energy	-912.12146177
CPCM Dielectric	-0.01725178	Eh
Nuclear Repulsion	1929.06092593	Eh
Dispersion correction	-0.028706532	Eh

Report data

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