fenoxasulfone_CONF117_gas

Title:	fenoxasulfone_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367855
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_CONF117_gas
Cl	-0.442320	1.519724	1.998897
Cl	-1.914413	-3.797340	-0.828189
S	2.675490	-0.399598	0.132452
O	0.648034	2.267824	-1.702816
O	2.538555	-1.459105	-0.846024
O	3.969864	-0.033022	0.682672
O	-3.659400	-1.569562	-0.427004
N	1.033812	1.035189	-1.357378
C	1.556497	3.270159	-1.142842
C	2.393583	2.472679	-0.128279
C	1.983003	1.094444	-0.518531
C	0.710218	4.360693	-0.517764
C	2.409792	3.787735	-2.288420
C	1.572957	-0.789058	1.524106
C	0.162724	-0.964751	1.079053
C	-0.806162	0.019572	1.207610
C	-0.215187	-2.144790	0.438625
C	-1.490069	-2.328419	-0.044379
C	-2.095540	-0.142133	0.725127
C	-2.453492	-1.319755	0.081507
C	-4.656379	-0.564959	-0.381111
C	-5.887170	-1.102520	-1.071540
H	3.465770	2.636086	-0.238679
H	2.132596	2.688766	0.911095
H	0.074399	4.840615	-1.262239
H	0.073044	3.961233	0.270660
H	1.350199	5.128768	-0.082484
H	2.994934	2.985507	-2.739942
H	1.791593	4.235729	-3.066450
H	3.104489	4.548073	-1.929486
H	1.700369	-0.004449	2.268722
H	1.992148	-1.711060	1.934889
H	0.512980	-2.932553	0.304522
H	-2.805066	0.662126	0.853006
H	-4.301135	0.342724	-0.882427
H	-4.883993	-0.303270	0.658991
H	-6.260021	-1.997109	-0.574723
H	-5.679253	-1.347731	-2.112093
H	-6.676259	-0.351442	-1.052385

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	1.734639
Cl2	C18	1.718184
S3	O6	1.453452
S3	C14	1.817680
S3	C11	1.770728
S3	O5	1.448697
O4	N8	1.336990
O4	C9	1.464087
O7	C21	1.416086
O7	C20	1.332367
N8	C11	1.268124
C9	C10	1.538189
C9	C12	1.515314
C9	C13	1.519324
C10	H24	1.093209
C10	H23	1.090172
C10	C11	1.490102
C12	H27	1.090405
C12	H26	1.089574
C12	H25	1.090337
C13	H28	1.090795
C13	H29	1.090046
C13	H30	1.090666
C14	H32	1.092955
C14	H31	1.089173
C14	C15	1.489194
C15	C17	1.394796
C15	C16	1.387140
C16	C19	1.386158
C17	H33	1.081102
C17	C18	1.375622
C18	C20	1.400512
C19	H34	1.080098
C19	C20	1.388946
C21	H36	1.096404
C21	H35	1.096086
C21	C22	1.510136
C22	H38	1.089086
C22	H37	1.089098
C22	H39	1.089563

Total SCF energy

	Value	Units
Total Energy	-2218.01486971	Eh
Nuclear Repulsion	2437.07743873	Eh
Electronic Energy	-4655.09230844	Eh
One Electron Energy	-7895.53401401	Eh
Two Electron Energy	3240.44170557	Eh
Potential Energy	-4430.11033515	Eh
Kinetic Energy	2212.09546545	Eh
Virial Ratio	2.00267593
Dispersion correction	-0.023233570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.81238	5.41266	-1.39973
y	25.01146	-23.08000	1.93146
z	-6.87872	7.67625	0.79753
μ [Debye]			6.39293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01486971	Eh
Final Single Point Energy	-2218.03810328
Nuclear Repulsion	2437.07743873	Eh
Dispersion correction	-0.023233570	Eh

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