fenoxasulfone_CONF13_gas

Title:	fenoxasulfone_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367852
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_CONF13_gas
Cl	0.472869	-3.444485	-0.799971
Cl	-2.937915	1.258996	1.360410
S	2.630332	-0.391024	-0.200743
O	1.759155	3.086122	1.176419
O	2.149006	-0.685062	-1.538389
O	4.017958	-0.608239	0.159219
O	-3.858741	-0.814274	-0.379156
N	2.036527	1.774330	1.221773
C	1.712939	3.558245	-0.208444
C	2.117199	2.323623	-1.036333
C	2.232134	1.322002	0.056768
C	2.702311	4.700481	-0.334182
C	0.284887	3.992444	-0.485955
C	1.592402	-1.231470	1.025976
C	0.149955	-1.182550	0.657584
C	-0.441637	-2.119479	-0.181055
C	-0.659829	-0.151687	1.130041
C	-1.987270	-0.050913	0.774553
C	-1.780383	-2.043140	-0.533874
C	-2.574225	-0.999751	-0.070603
C	-4.548657	-1.754516	-1.185281
C	-4.991437	-2.979219	-0.409262
H	1.367768	2.031285	-1.773308
H	3.063803	2.451791	-1.566777
H	2.706690	5.083450	-1.355259
H	2.441507	5.523830	0.330888
H	3.714023	4.373845	-0.091914
H	-0.415790	3.167569	-0.346746
H	-0.014927	4.806068	0.174632
H	0.191956	4.343151	-1.514543
H	1.798324	-0.751834	1.983151
H	1.990344	-2.246982	1.063847
H	-0.237486	0.592921	1.791615
H	-2.184980	-2.806962	-1.181857
H	-3.951740	-2.029815	-2.061058
H	-5.418529	-1.213177	-1.555834
H	-5.569860	-3.635271	-1.060184
H	-5.625276	-2.696475	0.430338
H	-4.152934	-3.555771	-0.019289

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	1.724824
Cl2	C18	1.721283
S3	O6	1.449918
S3	C11	1.777451
S3	O5	1.451699
S3	C14	1.813419
O4	C9	1.463858
O4	N8	1.341563
O7	C20	1.334012
O7	C21	1.417701
N8	C11	1.264950
C9	C12	1.516367
C9	C13	1.518181
C9	C10	1.540493
C10	H23	1.090981
C10	H24	1.092638
C10	C11	1.487052
C12	H26	1.090064
C12	H27	1.090388
C12	H25	1.090542
C13	H30	1.090699
C13	H28	1.091213
C13	H29	1.090068
C14	H32	1.091355
C14	H31	1.090247
C14	C15	1.489550
C15	C17	1.393429
C15	C16	1.389652
C16	C19	1.386560
C17	H33	1.081894
C17	C18	1.377907
C18	C20	1.399678
C19	H34	1.080280
C19	C20	1.390491
C21	H36	1.089511
C21	H35	1.095027
C21	C22	1.515967
C22	H39	1.089761
C22	H38	1.089323
C22	H37	1.090265

Total SCF energy

	Value	Units
Total Energy	-2218.01422514	Eh
Nuclear Repulsion	2417.77676126	Eh
Electronic Energy	-4635.79098640	Eh
One Electron Energy	-7856.88918829	Eh
Two Electron Energy	3221.09820188	Eh
Potential Energy	-4430.11163899	Eh
Kinetic Energy	2212.09741385	Eh
Virial Ratio	2.00267475
Dispersion correction	-0.022618404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.56686	4.91870	-1.64815
y	15.40579	-14.92321	0.48258
z	-7.25821	6.65816	-0.60005
μ [Debye]			4.62394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01422514	Eh
Final Single Point Energy	-2218.03684354
Nuclear Repulsion	2417.77676126	Eh
Dispersion correction	-0.022618404	Eh

Report data

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