fenoxasulfone_CONF100_gas

Title:	fenoxasulfone_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367860
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_CONF100_gas
Cl	0.979036	-3.517250	0.664995
Cl	-3.210685	0.752478	-0.955138
S	2.764566	-0.359594	-0.245313
O	1.573757	3.106358	-1.410924
O	4.089677	-0.585079	-0.794353
O	2.487601	-0.618398	1.154876
O	-3.628727	-1.394355	0.887719
N	1.686475	1.765016	-1.454516
C	2.466765	3.653150	-0.393144
C	2.874311	2.420319	0.432098
C	2.392762	1.354866	-0.489113
C	1.687644	4.682193	0.400056
C	3.658094	4.260511	-1.114326
C	1.567590	-1.224279	-1.297520
C	0.208239	-1.303811	-0.693995
C	-0.150716	-2.296243	0.209481
C	-0.765762	-0.367032	-1.034934
C	-2.034307	-0.416766	-0.500989
C	-1.423073	-2.361082	0.757164
C	-2.383371	-1.417612	0.412709
C	-4.039061	-2.380141	1.817563
C	-5.478862	-2.105419	2.180713
H	3.948547	2.368175	0.614539
H	2.369843	2.348543	1.398879
H	1.343202	5.495067	-0.239419
H	0.818531	4.234913	0.882130
H	2.320382	5.113954	1.175725
H	3.341441	5.053445	-1.791852
H	4.357650	4.689035	-0.396068
H	4.194810	3.510399	-1.696903
H	2.023317	-2.204906	-1.448298
H	1.566774	-0.705007	-2.256329
H	-0.520081	0.420226	-1.734613
H	-1.648131	-3.155183	1.453976
H	-3.405796	-2.345405	2.711589
H	-3.939451	-3.379770	1.378957
H	-5.590175	-1.125953	2.643247
H	-5.826859	-2.855379	2.890213
H	-6.122635	-2.146807	1.303497

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	1.724729
Cl2	C18	1.719665
S3	O5	1.451967
S3	O6	1.450592
S3	C11	1.771172
S3	C14	1.813166
O4	C9	1.460247
O4	N8	1.346775
O7	C20	1.333074
O7	C21	1.415895
N8	C11	1.264542
C9	C10	1.538503
C9	C12	1.514967
C9	C13	1.519294
C10	H23	1.090865
C10	H24	1.092843
C10	C11	1.488526
C12	H25	1.090107
C12	H27	1.090155
C12	H26	1.089868
C13	H29	1.090370
C13	H30	1.090930
C13	H28	1.089979
C14	H32	1.090394
C14	H31	1.091811
C14	C15	1.489430
C15	C17	1.393726
C15	C16	1.389258
C16	C19	1.386742
C17	C18	1.377235
C17	H33	1.081520
C18	C20	1.399422
C19	H34	1.080183
C19	C20	1.389589
C21	C22	1.510092
C21	H36	1.096155
C21	H35	1.096136
C22	H37	1.088890
C22	H38	1.089464
C22	H39	1.088882

Total SCF energy

	Value	Units
Total Energy	-2218.01735780	Eh
Nuclear Repulsion	2374.89089639	Eh
Electronic Energy	-4592.90825419	Eh
One Electron Energy	-7771.38127914	Eh
Two Electron Energy	3178.47302495	Eh
Potential Energy	-4430.12758950	Eh
Kinetic Energy	2212.11023169	Eh
Virial Ratio	2.00267036
Dispersion correction	-0.020897383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91295	0.05227	-0.86068
y	19.24150	-18.61434	0.62716
z	7.79168	-7.18896	0.60272
μ [Debye]			3.11032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.0173578	Eh
Final Single Point Energy	-2218.03825519
Nuclear Repulsion	2374.89089639	Eh
Dispersion correction	-0.020897383	Eh

Report data

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