Carbofuran_CONF2_gas

Title:	Carbofuran_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386847
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_gas
O	0.589640	1.073145	0.031425
O	-1.520702	-0.629802	0.927908
O	-2.006063	-0.411934	-1.275860
N	-3.461718	0.254443	0.335060
C	1.903522	1.647671	-0.184054
C	2.818088	0.449473	-0.537188
C	2.009330	-0.716709	-0.055609
C	0.733873	-0.246904	0.211324
C	1.782924	2.658439	-1.306173
C	2.339175	2.299749	1.120391
C	2.310210	-2.055348	0.099575
C	-0.269179	-1.103930	0.627525
C	1.310741	-2.921945	0.529463
C	0.029629	-2.448212	0.779870
C	-2.304484	-0.263929	-0.123802
C	-4.449088	0.780573	-0.571936
H	3.793136	0.533419	-0.053503
H	2.995904	0.382125	-1.614936
H	1.418844	2.186603	-2.218794
H	1.096628	3.463291	-1.041287
H	2.755503	3.104170	-1.517817
H	2.425565	1.562932	1.920862
H	3.312126	2.778285	1.000222
H	1.625392	3.061370	1.435083
H	3.305515	-2.426820	-0.108380
H	1.524202	-3.973722	0.660628
H	-0.750348	-3.123538	1.106761
H	-3.552725	0.429674	1.319576
H	-5.366891	0.966881	-0.019009
H	-4.668360	0.063174	-1.360226
H	-4.132626	1.714181	-1.041460

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	1.340036
O1	C5	1.450102
O2	C12	1.371618
O2	C15	1.361716
O3	C15	1.199249
N4	H28	1.004121
N4	C16	1.440262
N4	C15	1.348501
C5	C10	1.522030
C5	C9	1.515040
C5	C6	1.548164
C6	C7	1.498662
C6	H18	1.094393
C6	H17	1.091658
C7	C11	1.380784
C7	C8	1.385193
C8	C12	1.383413
C9	H21	1.090587
C9	H19	1.089982
C9	H20	1.090391
C10	H22	1.091383
C10	H23	1.090904
C10	H24	1.090222
C11	C13	1.390947
C11	H25	1.082529
C12	C14	1.385492
C13	H26	1.081205
C13	C14	1.388659
C14	H27	1.082260
C16	H30	1.088183
C16	H29	1.087567
C16	H31	1.091891

Total SCF energy

	Value	Units
Total Energy	-746.83650666	Eh
Nuclear Repulsion	1138.17135915	Eh
Electronic Energy	-1885.00786581	Eh
One Electron Energy	-3275.93399717	Eh
Two Electron Energy	1390.92613136	Eh
Potential Energy	-1490.51440911	Eh
Kinetic Energy	743.67790245	Eh
Virial Ratio	2.00424727
Dispersion correction	-0.012635771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.78643	-4.66918	0.11725
y	10.58439	-9.88950	0.69490
z	-1.76997	2.38625	0.61627
μ [Debye]			2.37956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-746.83650666	Eh
Final Single Point Energy	-746.84914243
Nuclear Repulsion	1138.17135915	Eh
Dispersion correction	-0.012635771	Eh

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