diethofencarb_CONF100_octanol

Title:	diethofencarb_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397128
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_CONF100_octanol
O	-2.854078	-0.008503	0.101765
O	1.728006	1.604446	-0.059436
O	3.602766	-0.150188	0.027830
O	-3.916057	-1.990791	0.141477
N	-1.669863	-1.914226	0.098545
C	-0.358512	-1.415688	0.082296
C	1.315434	0.325092	0.000247
C	-4.095469	0.733963	0.090937
C	2.343715	-0.634646	0.049747
C	-0.015908	-0.060764	0.013099
C	0.658072	-2.358483	0.132278
C	1.993538	-1.970354	0.114821
C	-4.639840	0.817378	-1.320162
C	-3.774133	2.094677	0.669471
C	-2.895973	-1.330557	0.113863
C	0.762427	2.644951	-0.110322
C	4.684444	-1.066971	0.080544
C	1.498724	3.960489	-0.163392
C	5.967817	-0.274077	0.042319
H	-4.813325	0.226974	0.739192
H	-0.781681	0.693929	-0.031976
H	0.420731	-3.414157	0.186336
H	2.750558	-2.741823	0.155040
H	-1.728615	-2.922640	0.120149
H	-4.864822	-0.165623	-1.733018
H	-3.935980	1.320506	-1.985446
H	-5.567584	1.390832	-1.319779
H	-3.071211	2.645741	0.041862
H	-4.689317	2.682834	0.740626
H	-3.354848	2.014054	1.672933
H	0.114456	2.606001	0.772360
H	0.125441	2.528606	-0.994105
H	4.638794	-1.759750	-0.767476
H	4.632654	-1.664646	0.997806
H	2.119255	4.108786	0.720751
H	2.131528	4.030916	-1.048428
H	0.776599	4.776009	-0.204137
H	6.051612	0.308161	-0.875815
H	6.044245	0.404721	0.892234
H	6.817206	-0.956201	0.082887

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	1.446522
O1	C15	1.322773
O2	C16	1.420416
O2	C7	1.345557
O3	C17	1.418907
O3	C9	1.349218
O4	C15	1.215419
N5	C6	1.403013
N5	C15	1.358032
N5	H24	1.010355
C6	C10	1.399280
C6	C11	1.387373
C7	C9	1.407448
C7	C10	1.386190
C8	C14	1.513110
C8	C13	1.514760
C8	H20	1.092058
C9	C12	1.382380
C10	H21	1.076105
C11	H22	1.083375
C11	C12	1.390834
C12	H23	1.081601
C13	H26	1.091403
C13	H27	1.090669
C13	H25	1.089660
C14	H28	1.091634
C14	H30	1.090521
C14	H29	1.090208
C16	C18	1.508506
C16	H32	1.095609
C16	H31	1.095678
C17	C19	1.509036
C17	H33	1.095977
C17	H34	1.096023
C18	H36	1.090270
C18	H37	1.090045
C18	H35	1.090303
C19	H40	1.090138
C19	H39	1.090396
C19	H38	1.090409

Solvation input


CPCM Dielectric	-0.02985254Eh
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	-901.91990676	Eh
Nuclear Repulsion	1475.78929531	Eh
Electronic Energy	-2377.70920207	Eh
One Electron Energy	-4159.32770166	Eh
Two Electron Energy	1781.61849959	Eh
Potential Energy	-1799.85914021	Eh
Kinetic Energy	897.93923345	Eh
Virial Ratio	2.00443312
Dispersion correction	-0.015899935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.63819	-2.99460	0.64359
y	15.22372	-14.51426	0.70946
z	-1.75473	1.71690	-0.03784
μ [Debye]			2.43664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-901.91990676	Eh
Final Single Point Energy	-901.93580669
CPCM Dielectric	-0.02985254	Eh
Nuclear Repulsion	1475.78929531	Eh
Dispersion correction	-0.015899935	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License