fenoxasulfone_CONF30_gas

Title:	fenoxasulfone_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367838
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_CONF30_gas
Cl	0.497643	-3.448663	-0.717881
Cl	-3.149658	1.126542	1.327247
S	2.517942	-0.303545	-0.277345
O	1.711918	3.204692	1.073952
O	1.976283	-0.578317	-1.595343
O	3.914691	-0.560227	0.020284
O	-3.975079	-1.063228	-0.310384
N	1.832164	1.867178	1.113002
C	2.097527	3.721903	-0.238920
C	2.443932	2.458879	-1.051246
C	2.224055	1.424736	-0.004648
C	3.299838	4.624953	-0.036639
C	0.901564	4.467257	-0.801654
C	1.514063	-1.111873	0.998548
C	0.067832	-1.146918	0.645611
C	-0.483368	-2.152639	-0.138408
C	-0.790702	-0.144195	1.091236
C	-2.129294	-0.139688	0.765032
C	-1.830161	-2.169887	-0.466049
C	-2.675117	-1.157512	-0.025736
C	-4.626923	-2.088660	-1.039880
C	-4.955392	-3.299456	-0.188234
H	1.789042	2.299364	-1.909837
H	3.472734	2.454410	-1.417714
H	4.137046	4.076779	0.396653
H	3.625759	5.037269	-0.992218
H	3.059940	5.458266	0.623986
H	0.617686	5.301204	-0.159534
H	1.138180	4.868833	-1.787641
H	0.038938	3.808184	-0.904654
H	1.706114	-0.576660	1.928620
H	1.955566	-2.106083	1.085822
H	-0.397160	0.654756	1.705409
H	-2.200986	-2.981769	-1.074475
H	-4.045610	-2.368037	-1.924875
H	-5.545497	-1.627236	-1.400993
H	-5.513024	-4.023532	-0.782660
H	-5.574076	-3.016847	0.662688
H	-4.065882	-3.799948	0.193556

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	1.725645
Cl2	C18	1.720630
S3	O6	1.450992
S3	C11	1.774173
S3	O5	1.451211
S3	C14	1.813579
O4	C9	1.462817
O4	N8	1.343476
O7	C21	1.417242
O7	C20	1.334097
N8	C11	1.264308
C9	C12	1.517224
C9	C10	1.541136
C9	C13	1.517415
C10	H24	1.092132
C10	C11	1.487671
C10	H23	1.091561
C12	H25	1.090483
C12	H27	1.090132
C12	H26	1.090578
C13	H28	1.090125
C13	H29	1.090606
C13	H30	1.090463
C14	H31	1.090124
C14	H32	1.091327
C14	C15	1.489086
C15	C17	1.393239
C15	C16	1.389238
C16	C19	1.386181
C17	H33	1.081853
C17	C18	1.377773
C18	C20	1.399715
C19	H34	1.080206
C19	C20	1.390226
C21	H36	1.089538
C21	H35	1.095076
C21	C22	1.516318
C22	H39	1.089717
C22	H38	1.089360
C22	H37	1.090221

Total SCF energy

	Value	Units
Total Energy	-2218.01495363	Eh
Nuclear Repulsion	2392.50538528	Eh
Electronic Energy	-4610.52033891	Eh
One Electron Energy	-7806.53177006	Eh
Two Electron Energy	3196.01143115	Eh
Potential Energy	-4430.11676504	Eh
Kinetic Energy	2212.10181141	Eh
Virial Ratio	2.00267309
Dispersion correction	-0.021609377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08101	0.91751	-1.16349
y	15.66181	-15.13675	0.52505
z	-6.34901	5.89592	-0.45309
μ [Debye]			3.44288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01495363	Eh
Final Single Point Energy	-2218.03656301
Nuclear Repulsion	2392.50538528	Eh
Dispersion correction	-0.021609377	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License