diethofencarb_CONF69_water

Title:	diethofencarb_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397110
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_CONF69_water
O	-2.733700	0.048273	-0.001684
O	1.815344	1.654290	0.479458
O	3.629799	-0.105803	-0.035694
O	-3.877797	-1.819622	0.514910
N	-1.627280	-1.818703	0.543175
C	-0.315330	-1.343052	0.372240
C	1.374027	0.381331	0.359906
C	-3.935696	0.844502	-0.129915
C	2.367437	-0.576508	0.086620
C	0.053245	-0.003864	0.522975
C	0.664195	-2.283918	0.097702
C	1.995148	-1.903995	-0.030694
C	-4.503733	0.699002	-1.525467
C	-3.531737	2.266627	0.189856
C	-2.828738	-1.219859	0.355314
C	0.879287	2.730131	0.470083
C	4.673149	-1.045884	-0.265261
C	0.258414	2.964202	-0.890361
C	5.977839	-0.293966	-0.352254
H	-4.664290	0.502740	0.607573
H	-0.684706	0.737937	0.780861
H	0.399142	-3.327492	-0.018366
H	2.728146	-2.670882	-0.238878
H	-1.698443	-2.812801	0.709013
H	-3.789367	1.036689	-2.277982
H	-5.400842	1.311504	-1.617461
H	-4.783733	-0.330497	-1.748011
H	-2.783520	2.640569	-0.511160
H	-4.405397	2.914811	0.122485
H	-3.133517	2.351211	1.201529
H	1.462819	3.601003	0.766594
H	0.112782	2.588493	1.237124
H	4.488428	-1.595557	-1.193946
H	4.706857	-1.776381	0.549929
H	1.023806	3.148661	-1.644627
H	-0.359433	2.130610	-1.224152
H	-0.380245	3.846746	-0.841540
H	6.787239	-1.002038	-0.528775
H	5.975484	0.421232	-1.174973
H	6.198007	0.238984	0.573028

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	1.320848
O1	C8	1.447487
O2	C7	1.352582
O2	C16	1.426087
O3	C17	1.423036
O3	C9	1.352805
O4	C15	1.218898
N5	H24	1.010345
N5	C15	1.355510
N5	C6	1.405943
C6	C10	1.397137
C6	C11	1.385666
C7	C9	1.406771
C7	C10	1.385436
C8	C14	1.512573
C8	C13	1.513738
C8	H20	1.091576
C9	C12	1.383685
C10	H21	1.077657
C11	C12	1.390059
C11	H22	1.082946
C12	H23	1.081084
C13	H27	1.089860
C13	H26	1.090150
C13	H25	1.091160
C14	H28	1.091368
C14	H30	1.090512
C14	H29	1.089937
C16	H32	1.093592
C16	H31	1.089425
C16	C18	1.513632
C17	C19	1.508365
C17	H33	1.094860
C17	H34	1.095124
C18	H35	1.090306
C18	H37	1.090483
C18	H36	1.089966
C19	H39	1.090129
C19	H40	1.090255
C19	H38	1.089795

Solvation input


CPCM Dielectric	-0.03801716Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-901.91123080	Eh
Nuclear Repulsion	1496.53550201	Eh
Electronic Energy	-2398.44673282	Eh
One Electron Energy	-4200.95480325	Eh
Two Electron Energy	1802.50807044	Eh
Potential Energy	-1799.84899970	Eh
Kinetic Energy	897.93776890	Eh
Virial Ratio	2.00442510
Dispersion correction	-0.017379622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.81525	-1.11246	0.70280
y	13.10774	-12.46728	0.64046
z	-6.61026	6.21418	-0.39608
μ [Debye]			2.61817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.9112308	Eh
Final Single Point Energy	-901.92861042
CPCM Dielectric	-0.03801716	Eh
Nuclear Repulsion	1496.53550201	Eh
Dispersion correction	-0.017379622	Eh

Report data

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