Carbofuran_CONF3_water

Title:	Carbofuran_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386838
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_CONF3_water
O	0.730934	1.196387	0.366970
O	-1.531071	-0.447440	0.809831
O	-2.231980	-0.570089	-1.336955
N	-3.578050	0.228885	0.320245
C	2.058779	1.737244	0.056439
C	2.963583	0.504611	-0.195831
C	2.015248	-0.646618	-0.083177
C	0.768049	-0.140021	0.247285
C	1.912137	2.596610	-1.183883
C	2.509347	2.544591	1.256979
C	2.196228	-2.006779	-0.241977
C	-0.313779	-0.980443	0.436075
C	1.108821	-2.858634	-0.056846
C	-0.138149	-2.347545	0.277744
C	-2.452093	-0.278722	-0.179033
C	-4.744868	0.522034	-0.476805
H	3.765286	0.438466	0.543198
H	3.438822	0.553400	-1.177439
H	1.557689	2.009055	-2.032414
H	1.216641	3.420665	-1.018123
H	2.877616	3.024470	-1.455323
H	3.496490	2.967017	1.067825
H	1.826877	3.370236	1.463364
H	2.580350	1.920094	2.148843
H	3.167558	-2.407586	-0.502394
H	1.231024	-3.926454	-0.176669
H	-0.981044	-3.011204	0.424720
H	-3.612631	0.445910	1.304477
H	-5.617425	0.006936	-0.078417
H	-4.595511	0.192689	-1.500114
H	-4.952005	1.591475	-0.488469

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	1.342270
O1	C5	1.467013
O2	C12	1.380429
O2	C15	1.361837
O3	C15	1.214137
N4	H28	1.008468
N4	C16	1.443153
N4	C15	1.332187
C5	C9	1.516052
C5	C10	1.515294
C5	C6	1.549740
C6	C7	1.495780
C6	H17	1.092367
C6	H18	1.091690
C7	C11	1.381307
C7	C8	1.386128
C8	C12	1.382860
C9	H20	1.090989
C9	H21	1.090364
C9	H19	1.091265
C10	H22	1.090263
C10	H24	1.091082
C10	H23	1.090894
C11	H25	1.082564
C11	C13	1.393695
C12	C14	1.387401
C13	C14	1.388559
C13	H26	1.081448
C14	H27	1.082828
C16	H29	1.088758
C16	H30	1.085328
C16	H31	1.089379

Solvation input


CPCM Dielectric	-0.03449223Eh
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	-746.85112397	Eh
Nuclear Repulsion	1127.20968779	Eh
Electronic Energy	-1874.06081176	Eh
One Electron Energy	-3255.12414967	Eh
Two Electron Energy	1381.06333791	Eh
Potential Energy	-1490.47882450	Eh
Kinetic Energy	743.62770054	Eh
Virial Ratio	2.00433473
Dispersion correction	-0.012348679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.90557	-4.55968	0.34589
y	9.91286	-9.05401	0.85885
z	-1.30432	2.30804	1.00372
μ [Debye]			3.47093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-746.85112397	Eh
Final Single Point Energy	-746.86347265
CPCM Dielectric	-0.03449223	Eh
Nuclear Repulsion	1127.20968779	Eh
Dispersion correction	-0.012348679	Eh

Report data

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