Carbofuran_CONF3_gas

Title:	Carbofuran_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386846
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_gas
O	0.598150	0.957179	0.574982
O	-1.549569	-0.931221	0.713800
O	-1.815631	0.142046	-1.266319
N	-3.423161	0.182400	0.340417
C	1.796960	1.630160	0.113582
C	2.877044	0.523284	0.055887
C	2.043128	-0.721423	0.011818
C	0.746730	-0.352819	0.332403
C	1.503320	2.180208	-1.274130
C	2.119746	2.730570	1.103620
C	2.355141	-2.042155	-0.242431
C	-0.269278	-1.290408	0.378926
C	1.342680	-2.993957	-0.177301
C	0.040813	-2.616699	0.124148
C	-2.225987	-0.157854	-0.179800
C	-4.314559	1.073589	-0.355021
H	3.519319	0.536550	0.942406
H	3.524624	0.642137	-0.814654
H	1.241626	1.380144	-1.968010
H	0.669197	2.881158	-1.245782
H	2.375230	2.703551	-1.669343
H	3.027356	3.253709	0.801012
H	1.314190	3.463409	1.156254
H	2.280603	2.326355	2.103338
H	3.368009	-2.334909	-0.487809
H	1.563073	-4.034061	-0.374067
H	-0.749754	-3.354966	0.159842
H	-3.600385	-0.031681	1.305646
H	-5.314096	0.970800	0.061857
H	-4.359613	0.814136	-1.410140
H	-4.011908	2.120075	-0.275546

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	1.340528
O1	C5	1.450151
O2	C12	1.371241
O2	C15	1.361675
O3	C15	1.199523
N4	C16	1.439598
N4	H28	1.004443
N4	C15	1.348934
C5	C9	1.521355
C5	C10	1.515014
C5	C6	1.547606
C6	H18	1.091480
C6	H17	1.094810
C6	C7	1.498884
C7	C11	1.380698
C7	C8	1.385385
C8	C12	1.383297
C9	H19	1.090897
C9	H21	1.091012
C9	H20	1.089906
C10	H22	1.090414
C10	H24	1.090276
C10	H23	1.090295
C11	C13	1.391131
C11	H25	1.082505
C12	C14	1.385683
C13	H26	1.081252
C13	C14	1.388543
C14	H27	1.082270
C16	H31	1.092267
C16	H30	1.087484
C16	H29	1.087854

Total SCF energy

	Value	Units
Total Energy	-746.83706613	Eh
Nuclear Repulsion	1145.40367427	Eh
Electronic Energy	-1892.24074040	Eh
One Electron Energy	-3290.45116850	Eh
Two Electron Energy	1398.21042810	Eh
Potential Energy	-1490.51662706	Eh
Kinetic Energy	743.67956093	Eh
Virial Ratio	2.00424579
Dispersion correction	-0.013038548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91706	-3.94431	-0.02725
y	11.13707	-10.69603	0.44104
z	-1.74068	2.32456	0.58388
μ [Debye]			1.86121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-746.83706613	Eh
Final Single Point Energy	-746.85010468
Nuclear Repulsion	1145.40367427	Eh
Dispersion correction	-0.013038548	Eh

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