diethofencarb_CONF8_octanol

Title:	diethofencarb_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397120
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_CONF8_octanol
O	-3.706298	-0.689077	-0.161933
O	2.490581	1.736783	0.187651
O	3.982529	-0.325681	-0.093028
O	-2.370131	1.117181	-0.006293
N	-1.532521	-1.006381	-0.151657
C	-0.146424	-0.803513	-0.128302
C	1.831590	0.571743	0.034416
C	-4.899876	0.121241	-0.088669
C	2.652207	-0.564290	-0.098157
C	0.450851	0.450746	0.021756
C	0.662403	-1.922898	-0.258932
C	2.047308	-1.800306	-0.241571
C	-5.224138	0.446595	1.355462
C	-5.994799	-0.677517	-0.761715
C	-2.522385	-0.083247	-0.097484
C	1.774916	2.965811	0.215065
C	4.892208	-1.414983	-0.040281
C	1.307271	3.414854	-1.153188
C	4.973283	-2.055155	1.329271
H	-4.734004	1.044581	-0.648578
H	-0.165372	1.326776	0.130334
H	0.222904	-2.905870	-0.376642
H	2.637801	-2.700315	-0.346870
H	-1.823673	-1.969893	-0.240716
H	-4.430368	1.018250	1.835759
H	-5.396283	-0.461919	1.935207
H	-6.132715	1.048156	1.400121
H	-6.915646	-0.094262	-0.770066
H	-5.741631	-0.909533	-1.796807
H	-6.195928	-1.612046	-0.235451
H	2.486777	3.688072	0.615643
H	0.942870	2.916987	0.924257
H	5.857776	-0.981132	-0.302367
H	4.660002	-2.156497	-0.811613
H	2.145716	3.499333	-1.845197
H	0.567410	2.745231	-1.591661
H	0.846927	4.400021	-1.066366
H	5.255958	-1.323865	2.087207
H	4.036273	-2.520126	1.635552
H	5.737688	-2.833486	1.316774

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	1.331478
O1	C8	1.444511
O2	C7	1.347245
O2	C16	1.422476
O3	C9	1.351561
O3	C17	1.420168
O4	C15	1.213476
N5	C15	1.354600
N5	C6	1.401059
N5	H24	1.010473
C6	C11	1.387187
C6	C10	1.397290
C7	C9	1.407679
C7	C10	1.386088
C8	H20	1.092506
C8	C13	1.515426
C8	C14	1.513229
C9	C12	1.383548
C10	H21	1.076545
C11	C12	1.390429
C11	H22	1.083166
C12	H23	1.081566
C13	H25	1.089746
C13	H27	1.090588
C13	H26	1.091392
C14	H30	1.091215
C14	H29	1.090569
C14	H28	1.090053
C16	H31	1.090353
C16	H32	1.094366
C16	C18	1.514083
C17	C19	1.513957
C17	H34	1.094859
C17	H33	1.090522
C18	H35	1.090414
C18	H37	1.090875
C18	H36	1.089976
C19	H38	1.090485
C19	H39	1.089951
C19	H40	1.090995

Solvation input


CPCM Dielectric	-0.02845184Eh
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	-901.91848716	Eh
Nuclear Repulsion	1461.95713012	Eh
Electronic Energy	-2363.87561729	Eh
One Electron Energy	-4132.41302605	Eh
Two Electron Energy	1768.53740877	Eh
Potential Energy	-1799.86089951	Eh
Kinetic Energy	897.94241235	Eh
Virial Ratio	2.00442798
Dispersion correction	-0.015702741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78776	5.04573	-0.74203
y	1.14029	-2.47724	-1.33696
z	1.76082	-1.81451	-0.05369
μ [Debye]			3.88899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.91848716	Eh
Final Single Point Energy	-901.9341899
CPCM Dielectric	-0.02845184	Eh
Nuclear Repulsion	1461.95713012	Eh
Dispersion correction	-0.015702741	Eh

Report data

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