fenoxasulfone_CONF72_gas

Title:	fenoxasulfone_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367825
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxasulfone_CONF72_gas
Cl	0.634972	-3.515972	-0.597069
Cl	-3.080237	1.068802	1.303641
S	2.611227	-0.311791	-0.219122
O	1.633540	3.191791	1.022894
O	2.101362	-0.648301	-1.535291
O	4.010956	-0.508499	0.109047
O	-3.873197	-1.202633	-0.250714
N	1.846163	1.868201	1.106811
C	2.002498	3.691128	-0.301134
C	2.351896	2.416972	-1.094817
C	2.239691	1.410902	-0.004633
C	3.204421	4.600958	-0.124412
C	0.798519	4.425213	-0.859826
C	1.613589	-1.118095	1.063067
C	0.169555	-1.184090	0.703014
C	-0.364641	-2.218490	-0.054840
C	-0.704338	-0.179652	1.116526
C	-2.040661	-0.199690	0.783749
C	-1.710444	-2.262143	-0.386949
C	-2.569174	-1.249621	0.024053
C	-4.472738	-2.271149	-0.961730
C	-5.947045	-1.972740	-1.093068
H	1.650699	2.198331	-1.902988
H	3.353025	2.446945	-1.529003
H	4.048621	4.061513	0.306668
H	3.518713	5.002333	-1.088570
H	2.968530	5.441286	0.528661
H	1.022837	4.814291	-1.853536
H	-0.063847	3.763212	-0.943039
H	0.520636	5.267636	-0.226099
H	1.790208	-0.564269	1.985415
H	2.072003	-2.102838	1.168975
H	-0.324798	0.639133	1.712797
H	-2.072370	-3.093503	-0.974065
H	-4.319396	-3.214735	-0.425322
H	-4.013560	-2.374615	-1.951645
H	-6.115993	-1.046881	-1.641163
H	-6.420913	-1.885870	-0.116253
H	-6.437372	-2.780388	-1.635620

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.725311
Cl2	C18	1.720488
S3	O6	1.451079
S3	C11	1.775307
S3	O5	1.451035
S3	C14	1.813675
O4	C9	1.462367
O4	N8	1.343183
O7	C20	1.333484
O7	C21	1.416587
N8	C11	1.264632
C9	C10	1.541261
C9	C12	1.517775
C9	C13	1.516767
C10	H24	1.091639
C10	C11	1.487706
C10	H23	1.092072
C12	H25	1.090644
C12	H27	1.090092
C12	H26	1.090634
C13	H28	1.090486
C13	H29	1.090342
C13	H30	1.090186
C14	H31	1.090249
C14	H32	1.091366
C14	C15	1.489707
C15	C17	1.394122
C15	C16	1.389133
C16	C19	1.386863
C17	H33	1.081665
C17	C18	1.377280
C18	C20	1.399578
C19	C20	1.389799
C19	H34	1.080211
C21	H35	1.096176
C21	H36	1.096121
C21	C22	1.509927
C22	H39	1.089531
C22	H38	1.089158
C22	H37	1.089113

Total SCF energy

	Value	Units
Total Energy	-2218.01708136	Eh
Nuclear Repulsion	2386.72477703	Eh
Electronic Energy	-4604.74185839	Eh
One Electron Energy	-7794.94520952	Eh
Two Electron Energy	3190.20335113	Eh
Potential Energy	-4430.11551459	Eh
Kinetic Energy	2212.09843323	Eh
Virial Ratio	2.00267558
Dispersion correction	-0.021240593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.39370	4.13705	-1.25665
y	18.63996	-18.05392	0.58604
z	-9.00347	8.46892	-0.53454
μ [Debye]			3.77723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01708136	Eh
Final Single Point Energy	-2218.03832195
Nuclear Repulsion	2386.72477703	Eh
Dispersion correction	-0.021240593	Eh

Report data

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