fenoxasulfone_CONF60_gas

Title:	fenoxasulfone_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367827
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_CONF60_gas
Cl	0.604632	-3.509268	-0.655961
Cl	-3.014810	1.126329	1.306109
S	2.637115	-0.349912	-0.213365
O	1.708530	3.144012	1.090732
O	2.128241	-0.667401	-1.534941
O	4.033879	-0.558281	0.118410
O	-3.852833	-1.104016	-0.285363
N	1.928270	1.820993	1.154692
C	1.890722	3.633532	-0.276278
C	2.334134	2.384933	-1.064055
C	2.264265	1.371023	0.021575
C	2.958404	4.709673	-0.234920
C	0.549226	4.164905	-0.747508
C	1.627639	-1.165840	1.054068
C	0.183740	-1.195126	0.689976
C	-0.368993	-2.201760	-0.091632
C	-0.669356	-0.178383	1.116633
C	-2.003346	-0.160231	0.774306
C	-1.713637	-2.208609	-0.431078
C	-2.551618	-1.184623	-0.005787
C	-4.476059	-2.156406	-1.000260
C	-5.946500	-1.833661	-1.115163
H	1.666995	2.133594	-1.890290
H	3.343623	2.470275	-1.472957
H	3.903118	4.313185	0.138138
H	3.130738	5.107828	-1.235445
H	2.658283	5.537483	0.407676
H	0.629458	4.537051	-1.769620
H	-0.213022	3.384613	-0.731893
H	0.207172	4.986210	-0.117543
H	1.814714	-0.633854	1.987267
H	2.066694	-2.161286	1.139655
H	-0.275484	0.619612	1.731608
H	-2.090561	-3.019876	-1.036558
H	-4.333048	-3.106987	-0.473362
H	-4.027542	-2.258623	-1.995291
H	-6.410325	-1.750946	-0.133072
H	-6.454272	-2.627073	-1.662845
H	-6.105697	-0.898833	-1.650943

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	1.725106
Cl2	C18	1.720788
S3	O6	1.450669
S3	C11	1.776466
S3	O5	1.451315
S3	C14	1.814157
O4	C9	1.463400
O4	N8	1.342667
O7	C20	1.333349
O7	C21	1.416691
N8	C11	1.264642
C9	C13	1.517902
C9	C12	1.516488
C9	C10	1.541495
C10	H23	1.091288
C10	H24	1.092498
C10	C11	1.487107
C12	H25	1.090348
C12	H27	1.090079
C12	H26	1.090540
C13	H28	1.090707
C13	H29	1.090927
C13	H30	1.090137
C14	H31	1.090352
C14	H32	1.091333
C14	C15	1.489384
C15	C17	1.394122
C15	C16	1.389150
C16	C19	1.386845
C17	H33	1.081723
C17	C18	1.377333
C18	C20	1.399474
C19	H34	1.080200
C19	C20	1.389832
C21	H35	1.096211
C21	H36	1.096222
C21	C22	1.509822
C22	H38	1.089629
C22	H37	1.089256
C22	H39	1.089177

Total SCF energy

	Value	Units
Total Energy	-2218.01683452	Eh
Nuclear Repulsion	2394.83669288	Eh
Electronic Energy	-4612.85352739	Eh
One Electron Energy	-7811.11562858	Eh
Two Electron Energy	3198.26210118	Eh
Potential Energy	-4430.11471260	Eh
Kinetic Energy	2212.09787808	Eh
Virial Ratio	2.00267572
Dispersion correction	-0.021545838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.92772	5.53150	-1.39622
y	18.56610	-17.98945	0.57664
z	-9.02129	8.46195	-0.55934
μ [Debye]			4.09443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01683452	Eh
Final Single Point Energy	-2218.03838036
Nuclear Repulsion	2394.83669288	Eh
Dispersion correction	-0.021545838	Eh

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