diethofencarb_CONF13_octanol

Title:	diethofencarb_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397127
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
diethofencarb_CONF13_octanol
O	-3.788048	-0.696891	-0.212536
O	2.468862	1.645567	-0.226363
O	3.900445	-0.463304	0.029238
O	-2.436706	1.103615	-0.325611
N	-1.623532	-1.018035	-0.052875
C	-0.234845	-0.837515	-0.027017
C	1.774714	0.497799	-0.107674
C	-4.979678	0.110333	-0.327414
C	2.564659	-0.659389	0.027060
C	0.391706	0.408228	-0.135649
C	0.544764	-1.975707	0.115425
C	1.932011	-1.883920	0.140940
C	-5.367738	0.664793	1.028533
C	-6.044495	-0.794272	-0.909039
C	-2.600656	-0.092438	-0.206535
C	1.792188	2.895512	-0.259483
C	4.750375	-1.597477	0.092568
C	1.316016	3.348584	1.104428
C	6.178423	-1.116275	0.019563
H	-4.787220	0.930871	-1.022134
H	-0.203870	1.299206	-0.244651
H	0.079708	-2.949767	0.207477
H	2.502629	-2.796059	0.251805
H	-1.930898	-1.976814	0.032320
H	-6.271216	1.268173	0.932101
H	-4.591694	1.305021	1.448360
H	-5.575810	-0.137556	1.738727
H	-5.747078	-1.190316	-1.880731
H	-6.268658	-1.632053	-0.246458
H	-6.964439	-0.227074	-1.052176
H	0.971120	2.876887	-0.982603
H	2.532237	3.598200	-0.643332
H	4.536172	-2.280061	-0.737627
H	4.581641	-2.149041	1.024361
H	0.878928	4.344325	1.017614
H	0.555602	2.692658	1.528901
H	2.146554	3.410290	1.808614
H	6.376451	-0.589828	-0.914781
H	6.421908	-0.452833	0.850089
H	6.852001	-1.972104	0.068655

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	C15	1.332404
O1	C8	1.443880
O2	C7	1.346588
O2	C16	1.421741
O3	C9	1.350103
O3	C17	1.418711
O4	C15	1.213096
N5	C6	1.400610
N5	H24	1.010440
N5	C15	1.354663
C6	C11	1.386925
C6	C10	1.398657
C7	C9	1.407569
C7	C10	1.386188
C8	H20	1.092226
C8	C13	1.515457
C8	C14	1.513418
C9	C12	1.383000
C10	H21	1.077234
C11	H22	1.083302
C11	C12	1.390514
C12	H23	1.081616
C13	H27	1.091528
C13	H26	1.090133
C13	H25	1.090706
C14	H28	1.090639
C14	H30	1.090183
C14	H29	1.091393
C16	H31	1.094259
C16	H32	1.090313
C16	C18	1.514024
C17	H34	1.095871
C17	C19	1.508710
C17	H33	1.095914
C18	H36	1.090250
C18	H37	1.090632
C18	H35	1.090909
C19	H40	1.090211
C19	H38	1.090578
C19	H39	1.090511

Solvation input


CPCM Dielectric	-0.02828125Eh
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	-901.92087088	Eh
Nuclear Repulsion	1452.47214665	Eh
Electronic Energy	-2354.39301753	Eh
One Electron Energy	-4113.41245532	Eh
Two Electron Energy	1759.01943780	Eh
Potential Energy	-1799.85912116	Eh
Kinetic Energy	897.93825028	Eh
Virial Ratio	2.00443529
Dispersion correction	-0.015184660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.66137	2.91439	-0.74698
y	3.02113	-4.29576	-1.27463
z	3.17019	-2.97655	0.19363
μ [Debye]			3.78733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.92087088	Eh
Final Single Point Energy	-901.93605554
CPCM Dielectric	-0.02828125	Eh
Nuclear Repulsion	1452.47214665	Eh
Dispersion correction	-0.015184660	Eh

Report data

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