fenoxasulfone_CONF34_gas

Title:	fenoxasulfone_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367837
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_CONF34_gas
Cl	0.518721	-3.436213	-0.733113
Cl	-3.180245	1.095320	1.316046
S	2.521830	-0.278772	-0.266025
O	1.605125	3.229390	1.012894
O	2.011587	-0.574223	-1.591977
O	3.916194	-0.510462	0.063597
O	-3.980167	-1.098975	-0.325927
N	1.755401	1.895095	1.078065
C	2.117377	3.742329	-0.256967
C	2.416477	2.471971	-1.074974
C	2.197078	1.446863	-0.018676
C	3.379608	4.530068	0.047741
C	1.032540	4.604815	-0.872324
C	1.506680	-1.093606	0.996039
C	0.063148	-1.140518	0.632412
C	-0.476534	-2.150784	-0.154102
C	-0.806808	-0.147651	1.078195
C	-2.144991	-0.157245	0.751023
C	-1.822778	-2.181453	-0.483895
C	-2.679142	-1.179577	-0.041573
C	-4.634632	-2.155147	-1.007698
C	-4.925012	-3.342740	-0.110872
H	1.734997	2.318089	-1.914619
H	3.434015	2.450676	-1.469502
H	3.170478	5.362615	0.719634
H	4.137288	3.898989	0.514340
H	3.801915	4.937401	-0.871701
H	0.124494	4.028878	-1.051937
H	0.780826	5.444808	-0.224639
H	1.371057	5.008879	-1.826953
H	1.685747	-0.558597	1.929027
H	1.954990	-2.084688	1.086637
H	-0.422848	0.653946	1.694705
H	-2.184800	-2.995327	-1.095053
H	-4.071860	-2.454225	-1.898371
H	-5.567931	-1.716902	-1.359876
H	-5.516281	-3.038433	0.752003
H	-4.019369	-3.826366	0.254390
H	-5.497785	-4.087316	-0.664309

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	1.725721
Cl2	C18	1.720442
S3	O6	1.451407
S3	C11	1.773263
S3	O5	1.451133
S3	C14	1.813088
O4	C9	1.462209
O4	N8	1.344311
O7	C20	1.334174
O7	C21	1.417263
N8	C11	1.264449
C9	C12	1.518752
C9	C10	1.540262
C9	C13	1.516383
C10	H24	1.091554
C10	C11	1.488203
C10	H23	1.092290
C12	H26	1.090896
C12	H25	1.090096
C12	H27	1.090705
C13	H29	1.090158
C13	H30	1.090494
C13	H28	1.090189
C14	H31	1.090306
C14	H32	1.091528
C14	C15	1.489366
C15	C16	1.389424
C15	C17	1.393316
C16	C19	1.386390
C17	H33	1.081697
C17	C18	1.377631
C18	C20	1.399532
C19	H34	1.080262
C19	C20	1.390239
C21	H35	1.095198
C21	C22	1.516244
C21	H36	1.089557
C22	H39	1.090300
C22	H38	1.089725
C22	H37	1.089383

Total SCF energy

	Value	Units
Total Energy	-2218.01504163	Eh
Nuclear Repulsion	2390.68932951	Eh
Electronic Energy	-4608.70437114	Eh
One Electron Energy	-7802.92758187	Eh
Two Electron Energy	3194.22321073	Eh
Potential Energy	-4430.11312018	Eh
Kinetic Energy	2212.09807855	Eh
Virial Ratio	2.00267482
Dispersion correction	-0.021567764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40588	0.29034	-1.11553
y	15.55554	-15.05246	0.50308
z	-5.94872	5.51944	-0.42927
μ [Debye]			3.29628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01504163	Eh
Final Single Point Energy	-2218.03660939
Nuclear Repulsion	2390.68932951	Eh
Dispersion correction	-0.021567764	Eh

Report data

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