diethofencarb_CONF19_octanol

Title:	diethofencarb_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397125
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_CONF19_octanol
O	-3.859076	-0.765429	0.098729
O	2.355183	1.643653	-0.003040
O	3.829940	-0.458925	0.037107
O	-2.520808	1.047220	0.043901
N	-1.687502	-1.083947	0.086903
C	-0.300487	-0.890238	0.074667
C	1.689388	0.475043	0.029452
C	-5.054684	0.043182	0.060263
C	2.498152	-0.676471	0.051203
C	0.308038	0.369635	0.041535
C	0.497060	-2.024339	0.096297
C	1.884308	-1.914836	0.084778
C	-6.151997	-0.801335	0.670902
C	-5.365491	0.451853	-1.365730
C	-2.674020	-0.155938	0.071161
C	1.619872	2.859019	-0.029993
C	4.700813	-1.578484	0.063993
C	2.607223	3.998894	-0.069249
C	6.119485	-1.065808	0.049290
H	-4.901684	0.931909	0.676755
H	-0.298462	1.259868	0.025112
H	0.047161	-3.009481	0.122881
H	2.469296	-2.824618	0.102593
H	-1.987012	-2.048670	0.112629
H	-6.337833	-1.706241	0.089183
H	-7.078911	-0.228027	0.698806
H	-5.912878	-1.091070	1.695051
H	-4.569959	1.053852	-1.805027
H	-5.527600	-0.422011	-1.999706
H	-6.276348	1.051648	-1.385036
H	0.982344	2.937033	0.857172
H	0.967925	2.889172	-0.909573
H	4.519412	-2.223348	-0.803198
H	4.522055	-2.178750	0.963177
H	3.236810	3.955111	-0.958854
H	2.065210	4.944567	-0.091429
H	3.250543	4.004537	0.811577
H	6.810334	-1.909047	0.068812
H	6.327428	-0.486196	-0.850962
H	6.330003	-0.443022	0.919611

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	1.332890
O1	C8	1.443887
O2	C7	1.345358
O2	C16	1.420747
O3	C17	1.418645
O3	C9	1.349513
O4	C15	1.213180
N5	C6	1.400530
N5	H24	1.010474
N5	C15	1.354499
C6	C11	1.386627
C6	C10	1.399529
C7	C9	1.407323
C7	C10	1.385419
C8	H20	1.092386
C8	C14	1.515608
C8	C13	1.513336
C9	C12	1.382563
C10	H21	1.077324
C11	H22	1.083338
C11	C12	1.391611
C12	H23	1.081772
C13	H26	1.090243
C13	H27	1.090874
C13	H25	1.091690
C14	H28	1.090071
C14	H30	1.090774
C14	H29	1.091716
C16	H32	1.095265
C16	C18	1.508548
C16	H31	1.095258
C17	H34	1.095813
C17	C19	1.508537
C17	H33	1.095799
C18	H35	1.090731
C18	H36	1.090214
C18	H37	1.090755
C19	H39	1.090708
C19	H38	1.090278
C19	H40	1.090706

Solvation input


CPCM Dielectric	-0.02821891Eh
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	-901.92339444	Eh
Nuclear Repulsion	1441.37867828	Eh
Electronic Energy	-2343.30207273	Eh
One Electron Energy	-4091.21606212	Eh
Two Electron Energy	1747.91398939	Eh
Potential Energy	-1799.86252729	Eh
Kinetic Energy	897.93913284	Eh
Virial Ratio	2.00443712
Dispersion correction	-0.014596051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32208	0.63467	-0.68741
y	4.06096	-5.36161	-1.30066
z	-1.57771	1.58576	0.00805
μ [Debye]			3.73938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.92339444	Eh
Final Single Point Energy	-901.9379905
CPCM Dielectric	-0.02821891	Eh
Nuclear Repulsion	1441.37867828	Eh
Dispersion correction	-0.014596051	Eh

Report data

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