Carbofuran_CONF2_water

Title:	Carbofuran_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386839
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Carbofuran_CONF2_water
O	0.648092	1.153847	-0.033191
O	-1.509072	-0.462572	0.918778
O	-2.118281	-0.512213	-1.259607
N	-3.518022	0.274385	0.343831
C	2.006527	1.685854	-0.188440
C	2.872206	0.456371	-0.541785
C	2.013205	-0.682851	-0.088406
C	0.748536	-0.172686	0.164517
C	1.972946	2.727471	-1.283618
C	2.413081	2.282332	1.147658
C	2.265287	-2.031779	0.066087
C	-0.278214	-0.994706	0.590308
C	1.230471	-2.867917	0.482060
C	-0.033899	-2.352538	0.735998
C	-2.376483	-0.243920	-0.103743
C	-4.612902	0.572288	-0.549232
H	3.839965	0.492867	-0.040634
H	3.065095	0.395886	-1.616589
H	1.641963	2.298501	-2.230111
H	1.315040	3.558943	-1.027087
H	2.974355	3.131646	-1.433050
H	2.422632	1.527329	1.936330
H	3.417025	2.701908	1.078959
H	1.734537	3.082626	1.445828
H	3.250609	-2.435013	-0.129520
H	1.407717	-3.926945	0.609656
H	-0.834065	-3.001710	1.068436
H	-3.623445	0.460223	1.327894
H	-5.432379	0.967020	0.041739
H	-4.966503	-0.318504	-1.066292
H	-4.338470	1.320539	-1.291456

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	1.344941
O1	C5	1.467133
O2	C15	1.358587
O2	C12	1.380605
O3	C15	1.214360
N4	C15	1.331193
N4	H28	1.006990
N4	C16	1.443977
C5	C10	1.518628
C5	C9	1.511790
C5	C6	1.544630
C6	C7	1.497085
C6	H18	1.093649
C6	H17	1.090432
C7	C11	1.380949
C7	C8	1.386948
C8	C12	1.382473
C9	H20	1.090869
C9	H21	1.090187
C9	H19	1.090603
C10	H22	1.091844
C10	H23	1.090260
C10	H24	1.090779
C11	H25	1.082460
C11	C13	1.393917
C12	C14	1.387308
C13	C14	1.388788
C13	H26	1.081313
C14	H27	1.082684
C16	H29	1.084713
C16	H31	1.089077
C16	H30	1.088988

Solvation input


CPCM Dielectric	-0.03573140Eh
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	-746.85261229	Eh
Nuclear Repulsion	1132.53906362	Eh
Electronic Energy	-1879.39167591	Eh
One Electron Energy	-3265.86997875	Eh
Two Electron Energy	1386.47830285	Eh
Potential Energy	-1490.48705591	Eh
Kinetic Energy	743.63444362	Eh
Virial Ratio	2.00432762
Dispersion correction	-0.012531220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.95482	-4.62646	0.32836
y	9.78103	-8.95013	0.83090
z	-1.41844	2.52892	1.11048
μ [Debye]			3.62273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-746.85261229	Eh
Final Single Point Energy	-746.86514351
CPCM Dielectric	-0.0357314	Eh
Nuclear Repulsion	1132.53906362	Eh
Dispersion correction	-0.012531220	Eh

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